Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Merkel, Rudiger' 'Pritzkow, Hans' 'Rihm, Sven' 'Wadepohl, Hubert' _publ_contact_author_name 'Dr Hubert Wadepohl' _publ_contact_author_address ; Dr Hubert Wadepohl Anorganisch-Chemisches Institut Ruprecht-Karls-Universitat Im Neuenheimer Feld 270 Heidelberg D-69120 GERMANY ; _publ_contact_author_email 'BU9@IX.URZ.UNI-HEIDELBERG.DE' _publ_section_title 'Tetranuclear Rhodium Clusters with Facial Cyclooctatetraene Ligands' data_rued17 _database_code_CSD 166159 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H8 O8 Rh4' _chemical_formula_sum 'C16 H8 O8 Rh4' _chemical_formula_weight 739.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 22.209(11) _cell_length_b 13.520(7) _cell_length_c 25.495(13) _cell_angle_alpha 90.00 _cell_angle_beta 102.79(4) _cell_angle_gamma 90.00 _cell_volume 7465(7) _cell_formula_units_Z 16 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 14.5 _cell_measurement_theta_max 16.0 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.82 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.633 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5568 _exptl_absorpt_coefficient_mu 3.517 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.181 _exptl_absorpt_correction_T_max 0.582 _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens-Stoe AED2' _diffrn_measurement_method omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 1 _diffrn_reflns_number 13126 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0212 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13126 _reflns_number_gt 11108 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DIF4 Stoe' _computing_cell_refinement 'DIF4 Stoe' _computing_data_reduction 'REDU4 Stoe' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (C.K.Johnson, 1965)' _computing_publication_material 'SHELXL97 (G.Sheldrixk, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+20.1892P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13126 _refine_ls_number_parameters 1134 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0324 _refine_ls_wR_factor_ref 0.0831 _refine_ls_wR_factor_gt 0.0785 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.58711(2) 0.78787(3) 0.500096(18) 0.02987(11) Uani 1 1 d . . . Rh2 Rh 0.63957(2) 0.74459(3) 0.411609(18) 0.02678(10) Uani 1 1 d . . . Rh3 Rh 0.52038(2) 0.69553(3) 0.415490(19) 0.02774(11) Uani 1 1 d . . . Rh4 Rh 0.54942(2) 0.88718(3) 0.401040(18) 0.02690(10) Uani 1 1 d . . . Rh5 Rh 0.32522(2) 0.21140(3) 0.233305(19) 0.03090(11) Uani 1 1 d . . . Rh6 Rh 0.35290(2) 0.17791(3) 0.138793(19) 0.02929(11) Uani 1 1 d . . . Rh7 Rh 0.23209(2) 0.14131(3) 0.14135(2) 0.03070(11) Uani 1 1 d . . . Rh8 Rh 0.27598(2) 0.33109(3) 0.148437(19) 0.02834(11) Uani 1 1 d . . . Rh9 Rh 0.43106(2) 0.71192(4) 0.01412(2) 0.03830(12) Uani 1 1 d . . . Rh10 Rh 0.49801(2) 0.79652(3) 0.10170(2) 0.03150(11) Uani 1 1 d . . . Rh11 Rh 0.37863(2) 0.75769(3) 0.105972(19) 0.02988(11) Uani 1 1 d . . . Rh12 Rh 0.46086(2) 0.60543(3) 0.107973(19) 0.03032(11) Uani 1 1 d . . . Rh13 Rh 0.66228(2) 0.25407(3) 0.248342(18) 0.02994(11) Uani 1 1 d . . . Rh14 Rh 0.62975(2) 0.30779(3) 0.337863(19) 0.02964(11) Uani 1 1 d . . . Rh15 Rh 0.74862(2) 0.35129(3) 0.332603(19) 0.03140(11) Uani 1 1 d . . . Rh16 Rh 0.71357(2) 0.15846(3) 0.344259(19) 0.02844(11) Uani 1 1 d . . . O1 O 0.7763(2) 0.7041(6) 0.4512(2) 0.084(2) Uani 1 1 d . . . O2 O 0.4440(2) 0.5448(4) 0.4583(3) 0.0747(19) Uani 1 1 d . . . O3 O 0.5189(2) 1.1046(3) 0.4116(2) 0.0504(12) Uani 1 1 d . . . O4 O 0.6327(2) 0.5756(3) 0.48525(18) 0.0418(11) Uani 1 1 d . . . O5 O 0.45019(19) 0.8561(3) 0.46281(18) 0.0429(11) Uani 1 1 d . . . O6 O 0.6760(2) 0.9427(3) 0.45977(19) 0.0465(12) Uani 1 1 d . . . O7 O 0.6598(5) 0.9195(7) 0.5882(3) 0.143(4) Uani 1 1 d . . . O8 O 0.5333(4) 0.6762(5) 0.5804(3) 0.096(2) Uani 1 1 d . . . O11 O 0.4831(2) 0.0950(4) 0.1638(2) 0.0622(15) Uani 1 1 d . . . O12 O 0.1376(3) 0.0075(5) 0.1745(3) 0.085(2) Uani 1 1 d . . . O13 O 0.2605(3) 0.5347(4) 0.1934(3) 0.0694(16) Uani 1 1 d . . . O14 O 0.3230(2) -0.0108(3) 0.1948(2) 0.0508(12) Uani 1 1 d . . . O15 O 0.1826(2) 0.2804(4) 0.21152(19) 0.0495(12) Uani 1 1 d . . . O16 O 0.4131(2) 0.3612(3) 0.19775(18) 0.0423(11) Uani 1 1 d . . . O17 O 0.4282(4) 0.0988(7) 0.3033(3) 0.143(4) Uani 1 1 d . . . O18 O 0.2904(4) 0.3042(7) 0.3298(3) 0.121(3) Uani 1 1 d . . . O21 O 0.5739(3) 0.9588(4) 0.0670(3) 0.088(2) Uani 1 1 d . . . O22 O 0.2456(2) 0.8241(5) 0.0696(2) 0.0716(17) Uani 1 1 d . . . O23 O 0.4700(2) 0.3910(3) 0.0761(2) 0.0509(12) Uani 1 1 d . . . O24 O 0.3959(2) 0.9308(3) 0.03768(19) 0.0501(12) Uani 1 1 d . . . O25 O 0.3302(2) 0.5729(4) 0.0494(2) 0.0569(13) Uani 1 1 d . . . O26 O 0.5646(2) 0.6382(4) 0.0495(2) 0.0488(12) Uani 1 1 d . . . O27 O 0.4782(6) 0.8360(6) -0.0644(4) 0.190(6) Uani 1 1 d . . . O28 O 0.3637(4) 0.5770(8) -0.0744(3) 0.134(4) Uani 1 1 d . . . O31 O 0.4958(2) 0.3712(5) 0.3094(2) 0.0664(16) Uani 1 1 d . . . O32 O 0.8444(2) 0.4694(4) 0.2909(2) 0.0617(15) Uani 1 1 d . . . O33 O 0.7503(2) -0.0538(3) 0.3283(2) 0.0586(14) Uani 1 1 d . . . O34 O 0.6518(2) 0.4822(3) 0.26570(19) 0.0479(12) Uani 1 1 d . . . O35 O 0.8053(2) 0.1950(3) 0.27729(19) 0.0454(11) Uani 1 1 d . . . O36 O 0.5807(2) 0.1057(3) 0.29315(18) 0.0413(11) Uani 1 1 d . . . O37 O 0.5434(3) 0.3166(6) 0.1752(3) 0.097(2) Uani 1 1 d . . . O38 O 0.7098(3) 0.1598(6) 0.1573(2) 0.093(2) Uani 1 1 d . . . C1 C 0.6279(3) 0.7904(5) 0.3237(2) 0.0327(13) Uani 1 1 d . . . C2 C 0.6209(3) 0.6861(5) 0.3273(2) 0.0338(14) Uani 1 1 d . . . C3 C 0.5723(3) 0.6249(4) 0.3344(2) 0.0331(13) Uani 1 1 d . . . C4 C 0.5092(3) 0.6363(5) 0.3333(3) 0.0356(15) Uani 1 1 d . . . C5 C 0.4690(3) 0.7199(5) 0.3299(2) 0.0374(14) Uani 1 1 d . . . C6 C 0.4758(3) 0.8221(5) 0.3215(2) 0.0375(15) Uani 1 1 d . . . C7 C 0.5236(3) 0.8835(5) 0.3129(2) 0.0367(14) Uani 1 1 d . . . C8 C 0.5880(3) 0.8724(4) 0.3195(2) 0.0333(13) Uani 1 1 d . . . C9 C 0.7263(3) 0.7196(5) 0.4333(3) 0.0434(16) Uani 1 1 d . . . C10 C 0.4717(3) 0.5999(4) 0.4411(3) 0.0387(15) Uani 1 1 d . . . C11 C 0.5304(3) 1.0248(4) 0.4067(2) 0.0309(13) Uani 1 1 d . . . C12 C 0.6169(3) 0.6519(4) 0.4666(3) 0.0363(14) Uani 1 1 d . . . C13 C 0.4952(3) 0.8309(5) 0.4504(2) 0.0356(14) Uani 1 1 d . . . C14 C 0.6380(3) 0.8835(4) 0.4460(2) 0.0335(14) Uani 1 1 d . . . C15 C 0.6334(5) 0.8708(7) 0.5546(3) 0.073(3) Uani 1 1 d . . . C16 C 0.5540(4) 0.7188(5) 0.5498(3) 0.0500(18) Uani 1 1 d . . . C21 C 0.3424(3) 0.2365(5) 0.0554(2) 0.0389(15) Uani 1 1 d . . . C22 C 0.3202(3) 0.1375(5) 0.0526(3) 0.0446(17) Uani 1 1 d . . . C23 C 0.2623(4) 0.0948(5) 0.0528(3) 0.0467(18) Uani 1 1 d . . . C24 C 0.2025(3) 0.1304(5) 0.0524(3) 0.0411(16) Uani 1 1 d . . . C25 C 0.1790(3) 0.2221(5) 0.0636(3) 0.0402(15) Uani 1 1 d . . . C26 C 0.2019(3) 0.3207(5) 0.0684(2) 0.0353(14) Uani 1 1 d . . . C27 C 0.2576(3) 0.3658(5) 0.0620(2) 0.0338(14) Uani 1 1 d . . . C28 C 0.3166(3) 0.3295(5) 0.0605(3) 0.0368(14) Uani 1 1 d . . . C29 C 0.4346(3) 0.1266(5) 0.1520(3) 0.0398(15) Uani 1 1 d . . . C30 C 0.1716(3) 0.0551(5) 0.1600(3) 0.0484(18) Uani 1 1 d . . . C31 C 0.2657(3) 0.4613(5) 0.1746(3) 0.0414(16) Uani 1 1 d . . . C32 C 0.3087(3) 0.0705(4) 0.1806(3) 0.0406(15) Uani 1 1 d . . . C33 C 0.2219(3) 0.2554(5) 0.1906(3) 0.0394(15) Uani 1 1 d . . . C34 C 0.3701(3) 0.3087(4) 0.1883(3) 0.0366(14) Uani 1 1 d . . . C35 C 0.3885(4) 0.1413(7) 0.2772(3) 0.073(3) Uani 1 1 d . . . C36 C 0.3021(4) 0.2686(6) 0.2936(3) 0.059(2) Uani 1 1 d . . . C41 C 0.5473(3) 0.7670(5) 0.1874(3) 0.0384(15) Uani 1 1 d . . . C42 C 0.5040(3) 0.8464(5) 0.1849(3) 0.0374(15) Uani 1 1 d . . . C43 C 0.4407(3) 0.8524(5) 0.1867(2) 0.0333(13) Uani 1 1 d . . . C44 C 0.3947(3) 0.7863(5) 0.1938(2) 0.0359(14) Uani 1 1 d . . . C45 C 0.3895(3) 0.6827(5) 0.1909(3) 0.0383(15) Uani 1 1 d . . . C46 C 0.4306(4) 0.6023(5) 0.1909(3) 0.0438(17) Uani 1 1 d . . . C47 C 0.4962(3) 0.5957(5) 0.1961(3) 0.0427(16) Uani 1 1 d . . . C48 C 0.5417(3) 0.6628(5) 0.1906(3) 0.0433(16) Uani 1 1 d . . . C49 C 0.5476(3) 0.8962(5) 0.0813(3) 0.0500(18) Uani 1 1 d . . . C50 C 0.2947(3) 0.7981(5) 0.0868(3) 0.0462(17) Uani 1 1 d . . . C51 C 0.4680(3) 0.4690(5) 0.0907(2) 0.0351(14) Uani 1 1 d . . . C52 C 0.4097(3) 0.8529(5) 0.0571(3) 0.0409(16) Uani 1 1 d . . . C53 C 0.3708(3) 0.6268(5) 0.0660(3) 0.0408(15) Uani 1 1 d . . . C54 C 0.5194(3) 0.6640(5) 0.0603(3) 0.0409(15) Uani 1 1 d . . . C55 C 0.4586(6) 0.7896(7) -0.0353(4) 0.099(4) Uani 1 1 d . . . C56 C 0.3886(4) 0.6276(8) -0.0404(3) 0.082(3) Uani 1 1 d . . . C61 C 0.6404(3) 0.2758(5) 0.4247(2) 0.0403(16) Uani 1 1 d . . . C62 C 0.6571(3) 0.3760(5) 0.4181(3) 0.0446(16) Uani 1 1 d . . . C63 C 0.7139(4) 0.4225(5) 0.4150(3) 0.0439(17) Uani 1 1 d . . . C64 C 0.7748(4) 0.3912(5) 0.4192(3) 0.0456(17) Uani 1 1 d . . . C65 C 0.8036(3) 0.2978(5) 0.4169(3) 0.0415(16) Uani 1 1 d . . . C66 C 0.7859(3) 0.1992(5) 0.4223(3) 0.0396(15) Uani 1 1 d . . . C67 C 0.7323(3) 0.1527(5) 0.4328(2) 0.0366(14) Uani 1 1 d . . . C68 C 0.6716(3) 0.1846(5) 0.4296(3) 0.0378(14) Uani 1 1 d . . . C69 C 0.5459(3) 0.3473(5) 0.3216(3) 0.0433(16) Uani 1 1 d . . . C70 C 0.8095(3) 0.4289(5) 0.3084(3) 0.0442(16) Uani 1 1 d . . . C71 C 0.7366(3) 0.0237(5) 0.3353(3) 0.0367(14) Uani 1 1 d . . . C72 C 0.6696(3) 0.4065(4) 0.2850(3) 0.0375(14) Uani 1 1 d . . . C73 C 0.7638(3) 0.2219(5) 0.2949(3) 0.0373(14) Uani 1 1 d . . . C74 C 0.6211(3) 0.1607(4) 0.3008(2) 0.0319(13) Uani 1 1 d . . . C75 C 0.5886(4) 0.2931(6) 0.2025(3) 0.0548(19) Uani 1 1 d . . . C76 C 0.6925(3) 0.1967(6) 0.1916(3) 0.0542(19) Uani 1 1 d . . . H1 H 0.659(3) 0.808(5) 0.315(3) 0.038(19) Uiso 1 1 d . . . H2 H 0.652(3) 0.651(5) 0.323(3) 0.035(17) Uiso 1 1 d . . . H3 H 0.583(2) 0.555(4) 0.339(2) 0.015(13) Uiso 1 1 d . . . H4 H 0.494(3) 0.587(5) 0.330(2) 0.026(17) Uiso 1 1 d . . . H5 H 0.425(3) 0.701(4) 0.328(2) 0.023(14) Uiso 1 1 d . . . H6 H 0.440(3) 0.854(4) 0.318(2) 0.031(16) Uiso 1 1 d . . . H7 H 0.512(3) 0.946(5) 0.300(3) 0.039(18) Uiso 1 1 d . . . H8 H 0.608(2) 0.934(4) 0.311(2) 0.016(13) Uiso 1 1 d . . . H21 H 0.3839 0.2450 0.0491 0.08(3) Uiso 1 1 d . . . H22 H 0.343(3) 0.092(4) 0.045(2) 0.029(16) Uiso 1 1 d . . . H23 H 0.264(3) 0.023(4) 0.052(2) 0.030(15) Uiso 1 1 d . . . H24 H 0.173(3) 0.084(4) 0.047(2) 0.023(15) Uiso 1 1 d . . . H25 H 0.136(3) 0.220(5) 0.063(3) 0.043(19) Uiso 1 1 d . . . H26 H 0.173(3) 0.365(5) 0.070(2) 0.032(17) Uiso 1 1 d . . . H27 H 0.258(3) 0.432(5) 0.054(3) 0.05(2) Uiso 1 1 d . . . H28 H 0.344(3) 0.386(4) 0.057(2) 0.034(16) Uiso 1 1 d . . . H41 H 0.596(3) 0.782(5) 0.194(3) 0.06(2) Uiso 1 1 d . . . H42 H 0.526(3) 0.899(5) 0.191(3) 0.05(2) Uiso 1 1 d . . . H43 H 0.430(3) 0.917(5) 0.190(3) 0.044(19) Uiso 1 1 d . . . H44 H 0.354(4) 0.823(6) 0.201(3) 0.07(2) Uiso 1 1 d . . . H45 H 0.352(3) 0.663(5) 0.191(3) 0.036(18) Uiso 1 1 d . . . H46 H 0.411(2) 0.534(4) 0.1910(19) 0.010(12) Uiso 1 1 d . . . H47 H 0.512(3) 0.531(5) 0.201(3) 0.05(2) Uiso 1 1 d . . . H48 H 0.582(3) 0.628(4) 0.194(2) 0.037(17) Uiso 1 1 d . . . H61 H 0.606(3) 0.277(5) 0.433(3) 0.05(2) Uiso 1 1 d . . . H62 H 0.625(3) 0.421(4) 0.424(2) 0.022(14) Uiso 1 1 d . . . H63 H 0.709(3) 0.491(5) 0.413(3) 0.05(2) Uiso 1 1 d . . . H64 H 0.803(3) 0.433(5) 0.421(3) 0.033(17) Uiso 1 1 d . . . H65 H 0.845(3) 0.301(4) 0.423(2) 0.022(14) Uiso 1 1 d . . . H66 H 0.818(3) 0.155(4) 0.421(2) 0.027(16) Uiso 1 1 d . . . H67 H 0.736(3) 0.091(4) 0.447(2) 0.028(16) Uiso 1 1 d . . . H68 H 0.648(3) 0.127(4) 0.440(2) 0.031(16) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0319(2) 0.0357(2) 0.0219(2) -0.00037(19) 0.00572(19) -0.00192(19) Rh2 0.0247(2) 0.0306(2) 0.0261(2) 0.00074(18) 0.00779(18) -0.00097(17) Rh3 0.0284(2) 0.0272(2) 0.0282(2) -0.00179(18) 0.00738(19) -0.00559(18) Rh4 0.0316(2) 0.0247(2) 0.0235(2) 0.00051(17) 0.00416(19) -0.00018(17) Rh5 0.0322(2) 0.0348(2) 0.0259(2) 0.00406(19) 0.0069(2) 0.00274(19) Rh6 0.0290(2) 0.0299(2) 0.0307(3) 0.00108(19) 0.0104(2) 0.00528(18) Rh7 0.0289(2) 0.0296(2) 0.0342(3) 0.00019(19) 0.0082(2) -0.00010(18) Rh8 0.0289(2) 0.0274(2) 0.0276(2) -0.00219(18) 0.00389(19) 0.00491(18) Rh9 0.0437(3) 0.0488(3) 0.0229(3) 0.0039(2) 0.0085(2) 0.0164(2) Rh10 0.0322(2) 0.0307(2) 0.0337(3) 0.00276(19) 0.0119(2) 0.00211(19) Rh11 0.0295(2) 0.0328(2) 0.0286(3) 0.00354(19) 0.0090(2) 0.00497(19) Rh12 0.0373(3) 0.0273(2) 0.0261(2) 0.00236(18) 0.0063(2) 0.00478(19) Rh13 0.0356(2) 0.0315(2) 0.0235(2) 0.00307(18) 0.0082(2) -0.00001(19) Rh14 0.0336(2) 0.0291(2) 0.0277(3) -0.00050(18) 0.0097(2) 0.00230(18) Rh15 0.0362(3) 0.0286(2) 0.0310(3) -0.00001(19) 0.0109(2) -0.00540(19) Rh16 0.0306(2) 0.0260(2) 0.0274(2) 0.00210(18) 0.00362(19) 0.00060(18) O1 0.031(3) 0.164(7) 0.053(4) -0.014(4) 0.002(3) 0.018(3) O2 0.048(3) 0.067(4) 0.114(5) 0.042(4) 0.028(3) -0.008(3) O3 0.060(3) 0.034(3) 0.056(3) -0.002(2) 0.009(3) 0.012(2) O4 0.051(3) 0.032(2) 0.046(3) 0.007(2) 0.018(2) 0.009(2) O5 0.032(2) 0.055(3) 0.044(3) -0.002(2) 0.013(2) 0.005(2) O6 0.045(3) 0.037(2) 0.053(3) 0.000(2) 0.001(2) -0.018(2) O7 0.198(9) 0.168(8) 0.052(4) -0.040(5) 0.006(5) -0.118(7) O8 0.168(7) 0.065(4) 0.082(5) 0.016(3) 0.081(5) 0.003(4) O11 0.038(3) 0.062(3) 0.091(4) 0.022(3) 0.023(3) 0.020(2) O12 0.056(4) 0.085(4) 0.118(6) 0.034(4) 0.025(4) -0.019(3) O13 0.073(4) 0.043(3) 0.092(5) -0.024(3) 0.018(3) 0.006(3) O14 0.049(3) 0.034(3) 0.070(4) 0.009(2) 0.015(3) 0.006(2) O15 0.038(2) 0.068(3) 0.046(3) -0.010(2) 0.016(2) 0.008(2) O16 0.036(2) 0.043(3) 0.044(3) 0.000(2) 0.001(2) -0.009(2) O17 0.155(8) 0.175(8) 0.072(5) -0.003(5) -0.034(5) 0.111(7) O18 0.137(7) 0.173(8) 0.064(5) -0.032(5) 0.045(5) 0.029(6) O21 0.069(4) 0.056(4) 0.153(7) 0.040(4) 0.056(4) 0.009(3) O22 0.040(3) 0.122(5) 0.052(3) 0.023(3) 0.011(3) 0.022(3) O23 0.060(3) 0.039(3) 0.053(3) -0.008(2) 0.011(3) 0.013(2) O24 0.067(3) 0.040(3) 0.049(3) 0.016(2) 0.026(3) 0.022(2) O25 0.051(3) 0.048(3) 0.064(4) -0.002(3) -0.006(3) -0.008(2) O26 0.039(3) 0.061(3) 0.050(3) 0.001(2) 0.019(2) 0.015(2) O27 0.417(18) 0.074(5) 0.150(8) 0.049(5) 0.216(11) 0.060(8) O28 0.111(6) 0.204(10) 0.068(5) -0.078(6) -0.021(4) 0.010(6) O31 0.041(3) 0.101(5) 0.055(4) -0.001(3) 0.007(3) 0.019(3) O32 0.054(3) 0.064(3) 0.073(4) 0.015(3) 0.027(3) -0.015(3) O33 0.058(3) 0.033(3) 0.080(4) -0.007(2) 0.005(3) 0.006(2) O34 0.064(3) 0.032(2) 0.052(3) 0.007(2) 0.021(3) 0.010(2) O35 0.038(2) 0.052(3) 0.051(3) -0.006(2) 0.020(2) 0.003(2) O36 0.039(2) 0.036(2) 0.048(3) 0.004(2) 0.006(2) -0.008(2) O37 0.079(5) 0.128(6) 0.065(4) 0.006(4) -0.019(4) 0.037(4) O38 0.091(5) 0.149(7) 0.048(4) -0.023(4) 0.035(4) 0.010(4) C1 0.036(3) 0.042(3) 0.022(3) 0.002(3) 0.009(3) -0.010(3) C2 0.034(3) 0.042(4) 0.024(3) -0.006(3) 0.005(3) 0.005(3) C3 0.044(4) 0.026(3) 0.026(3) -0.004(2) 0.003(3) -0.001(3) C4 0.046(4) 0.030(3) 0.031(4) -0.009(3) 0.011(3) -0.012(3) C5 0.031(3) 0.051(4) 0.028(3) -0.008(3) 0.001(3) -0.010(3) C6 0.031(3) 0.053(4) 0.025(3) 0.000(3) -0.002(3) 0.009(3) C7 0.048(4) 0.035(3) 0.025(3) 0.004(3) 0.005(3) 0.009(3) C8 0.049(4) 0.032(3) 0.022(3) 0.003(2) 0.014(3) -0.003(3) C9 0.038(4) 0.059(4) 0.034(4) -0.003(3) 0.012(3) 0.002(3) C10 0.029(3) 0.032(3) 0.052(4) 0.008(3) 0.002(3) -0.003(3) C11 0.043(3) 0.033(3) 0.015(3) -0.001(2) 0.004(3) 0.003(3) C12 0.046(4) 0.031(3) 0.040(4) -0.002(3) 0.026(3) 0.003(3) C13 0.036(3) 0.046(4) 0.026(3) 0.001(3) 0.009(3) 0.004(3) C14 0.037(3) 0.031(3) 0.028(3) 0.005(2) -0.002(3) -0.006(3) C15 0.091(7) 0.085(6) 0.043(5) -0.007(4) 0.017(5) -0.037(5) C16 0.076(5) 0.039(4) 0.043(4) -0.001(3) 0.032(4) 0.006(3) C21 0.047(4) 0.050(4) 0.024(3) 0.006(3) 0.017(3) 0.009(3) C22 0.054(4) 0.047(4) 0.032(4) -0.004(3) 0.008(3) 0.022(4) C23 0.080(6) 0.032(4) 0.027(4) -0.003(3) 0.011(3) 0.011(3) C24 0.054(4) 0.043(4) 0.025(3) -0.007(3) 0.007(3) -0.013(3) C25 0.038(4) 0.046(4) 0.031(4) 0.004(3) -0.005(3) -0.005(3) C26 0.033(3) 0.041(3) 0.029(3) 0.004(3) 0.000(3) 0.009(3) C27 0.041(4) 0.032(3) 0.028(3) 0.004(3) 0.006(3) 0.000(3) C28 0.040(3) 0.037(3) 0.035(4) 0.009(3) 0.013(3) -0.004(3) C29 0.041(4) 0.037(3) 0.044(4) 0.006(3) 0.015(3) 0.002(3) C30 0.036(4) 0.046(4) 0.062(5) 0.011(3) 0.008(3) -0.007(3) C31 0.039(4) 0.034(4) 0.050(4) -0.005(3) 0.008(3) 0.005(3) C32 0.035(3) 0.030(3) 0.057(4) 0.003(3) 0.012(3) 0.001(3) C33 0.028(3) 0.054(4) 0.035(4) 0.000(3) 0.006(3) 0.011(3) C34 0.032(3) 0.036(3) 0.042(4) 0.002(3) 0.008(3) 0.004(3) C35 0.073(6) 0.094(7) 0.044(5) 0.000(4) -0.007(4) 0.042(5) C36 0.058(5) 0.082(6) 0.038(4) -0.002(4) 0.014(4) 0.011(4) C41 0.031(3) 0.052(4) 0.027(3) -0.003(3) -0.003(3) 0.002(3) C42 0.040(4) 0.034(3) 0.037(4) -0.005(3) 0.006(3) -0.006(3) C43 0.037(3) 0.031(3) 0.031(3) -0.004(3) 0.005(3) 0.003(3) C44 0.045(4) 0.040(3) 0.027(3) 0.000(3) 0.017(3) 0.001(3) C45 0.048(4) 0.041(4) 0.029(3) 0.004(3) 0.016(3) -0.002(3) C46 0.072(5) 0.033(3) 0.027(3) 0.002(3) 0.014(3) -0.003(3) C47 0.061(5) 0.039(4) 0.022(3) -0.001(3) -0.003(3) 0.015(3) C48 0.041(4) 0.048(4) 0.037(4) 0.001(3) 0.002(3) 0.015(3) C49 0.043(4) 0.039(4) 0.074(5) 0.012(4) 0.027(4) 0.009(3) C50 0.041(4) 0.060(4) 0.041(4) 0.014(3) 0.015(3) 0.007(3) C51 0.043(4) 0.033(3) 0.029(3) 0.003(3) 0.008(3) 0.006(3) C52 0.045(4) 0.042(4) 0.046(4) 0.003(3) 0.031(3) 0.011(3) C53 0.041(4) 0.037(3) 0.040(4) 0.003(3) 0.000(3) 0.000(3) C54 0.043(4) 0.039(3) 0.043(4) 0.006(3) 0.015(3) 0.009(3) C55 0.200(12) 0.062(5) 0.059(6) 0.024(5) 0.085(7) 0.062(7) C56 0.066(6) 0.131(9) 0.039(5) -0.021(5) -0.007(4) 0.024(6) C61 0.040(4) 0.062(5) 0.019(3) -0.005(3) 0.007(3) 0.003(3) C62 0.054(4) 0.050(4) 0.030(4) -0.012(3) 0.008(3) 0.005(3) C63 0.073(5) 0.035(4) 0.026(3) -0.010(3) 0.015(3) -0.007(3) C64 0.056(5) 0.049(4) 0.031(4) -0.006(3) 0.007(3) -0.021(4) C65 0.032(3) 0.048(4) 0.042(4) -0.001(3) 0.001(3) -0.012(3) C66 0.037(4) 0.047(4) 0.034(4) 0.003(3) 0.005(3) -0.009(3) C67 0.043(4) 0.043(4) 0.022(3) 0.007(3) 0.002(3) -0.007(3) C68 0.041(4) 0.044(4) 0.028(3) 0.003(3) 0.007(3) -0.010(3) C69 0.050(4) 0.037(4) 0.042(4) 0.002(3) 0.010(3) 0.007(3) C70 0.043(4) 0.041(4) 0.051(4) 0.004(3) 0.014(3) -0.005(3) C71 0.039(3) 0.034(4) 0.038(4) 0.004(3) 0.011(3) 0.003(3) C72 0.045(4) 0.027(3) 0.040(4) -0.002(3) 0.008(3) 0.003(3) C73 0.040(4) 0.039(3) 0.031(3) -0.004(3) 0.003(3) -0.001(3) C74 0.032(3) 0.030(3) 0.031(3) 0.007(2) 0.001(3) 0.003(3) C75 0.062(5) 0.059(5) 0.038(4) 0.001(3) -0.002(4) 0.017(4) C76 0.047(4) 0.075(5) 0.042(4) 0.001(4) 0.013(4) 0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C16 1.852(7) . ? Rh1 C15 1.901(9) . ? Rh1 C12 2.191(6) . ? Rh1 C13 2.229(6) . ? Rh1 C14 2.353(6) . ? Rh1 Rh3 2.6443(14) . ? Rh1 Rh4 2.8187(14) . ? Rh1 Rh2 2.8201(14) . ? Rh2 C9 1.913(7) . ? Rh2 C12 2.024(6) . ? Rh2 C14 2.076(6) . ? Rh2 C2 2.241(6) . ? Rh2 C1 2.285(6) . ? Rh2 Rh4 2.7493(12) . ? Rh2 Rh3 2.7517(14) . ? Rh3 C10 1.891(6) . ? Rh3 C13 2.162(6) . ? Rh3 C4 2.205(6) . ? Rh3 C5 2.252(6) . ? Rh3 C12 2.325(7) . ? Rh3 Rh4 2.7148(14) . ? Rh4 C11 1.921(6) . ? Rh4 C14 2.047(6) . ? Rh4 C13 2.069(6) . ? Rh4 C7 2.194(6) . ? Rh4 C8 2.426(6) . ? Rh4 C6 2.468(6) . ? Rh5 C35 1.852(8) . ? Rh5 C36 1.890(8) . ? Rh5 C34 2.133(6) . ? Rh5 C32 2.314(7) . ? Rh5 C33 2.386(6) . ? Rh5 Rh6 2.6542(14) . ? Rh5 Rh8 2.7292(13) . ? Rh5 Rh7 2.9198(16) . ? Rh6 C29 1.903(7) . ? Rh6 C34 2.157(6) . ? Rh6 C32 2.162(6) . ? Rh6 C22 2.224(7) . ? Rh6 C21 2.233(6) . ? Rh6 Rh8 2.7301(12) . ? Rh6 Rh7 2.7431(14) . ? Rh7 C30 1.917(7) . ? Rh7 C32 2.014(6) . ? Rh7 C33 2.033(7) . ? Rh7 C24 2.222(6) . ? Rh7 C25 2.340(6) . ? Rh7 C23 2.570(7) . ? Rh7 Rh8 2.7366(14) . ? Rh8 C31 1.914(6) . ? Rh8 C33 2.054(7) . ? Rh8 C34 2.133(6) . ? Rh8 C27 2.201(6) . ? Rh8 C26 2.324(6) . ? Rh8 C28 2.596(6) . ? Rh9 C55 1.846(9) . ? Rh9 C56 1.881(10) . ? Rh9 C54 2.153(7) . ? Rh9 C52 2.300(6) . ? Rh9 C53 2.378(7) . ? Rh9 Rh10 2.6525(14) . ? Rh9 Rh12 2.7451(13) . ? Rh9 Rh11 2.9035(14) . ? Rh10 C49 1.885(7) . ? Rh10 C52 2.177(7) . ? Rh10 C54 2.185(7) . ? Rh10 C42 2.202(7) . ? Rh10 C41 2.251(6) . ? Rh10 Rh12 2.7275(14) . ? Rh10 Rh11 2.7285(14) . ? Rh11 C50 1.899(7) . ? Rh11 C52 2.016(6) . ? Rh11 C53 2.029(7) . ? Rh11 C44 2.222(6) . ? Rh11 C45 2.354(6) . ? Rh11 C43 2.553(6) . ? Rh11 Rh12 2.7448(12) . ? Rh12 C51 1.911(6) . ? Rh12 C53 2.070(7) . ? Rh12 C54 2.120(7) . ? Rh12 C47 2.215(6) . ? Rh12 C46 2.355(7) . ? Rh12 C48 2.567(7) . ? Rh13 C75 1.865(8) . ? Rh13 C76 1.891(8) . ? Rh13 C74 2.181(6) . ? Rh13 C72 2.254(6) . ? Rh13 C73 2.344(6) . ? Rh13 Rh14 2.6436(13) . ? Rh13 Rh16 2.7776(14) . ? Rh13 Rh15 2.8628(15) . ? Rh14 C69 1.894(7) . ? Rh14 C74 2.192(6) . ? Rh14 C62 2.202(7) . ? Rh14 C72 2.215(6) . ? Rh14 C61 2.217(6) . ? Rh14 Rh16 2.7264(12) . ? Rh14 Rh15 2.7367(14) . ? Rh15 C70 1.918(7) . ? Rh15 C72 2.040(6) . ? Rh15 C73 2.060(6) . ? Rh15 C64 2.222(7) . ? Rh15 C65 2.339(7) . ? Rh15 C63 2.579(6) . ? Rh15 Rh16 2.7557(14) . ? Rh16 C71 1.920(6) . ? Rh16 C73 2.046(7) . ? Rh16 C74 2.106(6) . ? Rh16 C67 2.204(6) . ? Rh16 C66 2.330(7) . ? Rh16 C68 2.575(6) . ? O1 C9 1.123(8) . ? O2 C10 1.117(8) . ? O3 C11 1.122(7) . ? O4 C12 1.158(7) . ? O5 C13 1.164(7) . ? O6 C14 1.159(7) . ? O7 C15 1.135(10) . ? O8 C16 1.143(9) . ? O11 C29 1.135(8) . ? O12 C30 1.114(8) . ? O13 C31 1.120(8) . ? O14 C32 1.178(7) . ? O15 C33 1.170(7) . ? O16 C34 1.171(7) . ? O17 C35 1.135(9) . ? O18 C36 1.122(9) . ? O21 C49 1.134(8) . ? O22 C50 1.137(8) . ? O23 C51 1.123(7) . ? O24 C52 1.175(7) . ? O25 C53 1.163(8) . ? O26 C54 1.151(7) . ? O27 C55 1.128(11) . ? O28 C56 1.147(11) . ? O31 C69 1.133(8) . ? O32 C70 1.119(8) . ? O33 C71 1.116(7) . ? O34 C72 1.167(7) . ? O35 C73 1.169(7) . ? O36 C74 1.149(7) . ? O37 C75 1.133(9) . ? O38 C76 1.143(9) . ? C1 C8 1.408(9) . ? C1 C2 1.424(9) . ? C1 H1 0.81(6) . ? C2 C3 1.404(9) . ? C2 H2 0.87(6) . ? C3 C4 1.403(9) . ? C3 H3 0.97(5) . ? C4 C5 1.432(9) . ? C4 H4 0.75(6) . ? C5 C6 1.413(9) . ? C5 H5 1.00(6) . ? C6 C7 1.403(9) . ? C6 H6 0.90(6) . ? C7 C8 1.411(9) . ? C7 H7 0.92(6) . ? C8 H8 1.00(5) . ? C21 C28 1.400(9) . ? C21 C22 1.424(10) . ? C21 H21 0.975(6) . ? C22 C23 1.411(11) . ? C22 H22 0.84(6) . ? C23 C24 1.410(10) . ? C23 H23 0.97(6) . ? C24 C25 1.400(9) . ? C24 H24 0.89(6) . ? C25 C26 1.422(9) . ? C25 H25 0.95(6) . ? C26 C27 1.422(9) . ? C26 H26 0.88(6) . ? C27 C28 1.407(9) . ? C27 H27 0.92(7) . ? C28 H28 0.98(6) . ? C41 C48 1.418(10) . ? C41 C42 1.433(9) . ? C41 H41 1.08(7) . ? C42 C43 1.419(9) . ? C42 H42 0.86(7) . ? C43 C44 1.398(9) . ? C43 H43 0.91(7) . ? C44 C45 1.407(9) . ? C44 H44 1.08(8) . ? C45 C46 1.421(9) . ? C45 H45 0.88(6) . ? C46 C47 1.435(10) . ? C46 H46 1.03(5) . ? C47 C48 1.388(10) . ? C47 H47 0.94(7) . ? C48 H48 1.00(6) . ? C61 C68 1.407(9) . ? C61 C62 1.424(10) . ? C61 H61 0.84(7) . ? C62 C63 1.427(10) . ? C62 H62 0.98(5) . ? C63 C64 1.399(11) . ? C63 H63 0.93(7) . ? C64 C65 1.422(10) . ? C64 H64 0.83(6) . ? C65 C66 1.405(9) . ? C65 H65 0.90(6) . ? C66 C67 1.422(9) . ? C66 H66 0.94(6) . ? C67 C68 1.401(9) . ? C67 H67 0.91(6) . ? C68 H68 1.00(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C16 Rh1 C15 91.7(3) . . ? C16 Rh1 C12 92.5(3) . . ? C15 Rh1 C12 128.2(4) . . ? C16 Rh1 C13 93.9(3) . . ? C15 Rh1 C13 122.8(4) . . ? C12 Rh1 C13 108.4(2) . . ? C16 Rh1 C14 173.0(3) . . ? C15 Rh1 C14 81.5(3) . . ? C12 Rh1 C14 90.4(2) . . ? C13 Rh1 C14 91.3(2) . . ? C16 Rh1 Rh3 94.8(2) . . ? C15 Rh1 Rh3 171.8(3) . . ? C12 Rh1 Rh3 56.56(18) . . ? C13 Rh1 Rh3 51.82(16) . . ? C14 Rh1 Rh3 92.11(15) . . ? C16 Rh1 Rh4 140.2(3) . . ? C15 Rh1 Rh4 112.3(3) . . ? C12 Rh1 Rh4 96.07(17) . . ? C13 Rh1 Rh4 46.62(16) . . ? C14 Rh1 Rh4 45.54(15) . . ? Rh3 Rh1 Rh4 59.49(4) . . ? C16 Rh1 Rh2 137.7(2) . . ? C15 Rh1 Rh2 117.1(3) . . ? C12 Rh1 Rh2 45.54(16) . . ? C13 Rh1 Rh2 95.03(16) . . ? C14 Rh1 Rh2 46.24(15) . . ? Rh3 Rh1 Rh2 60.37(4) . . ? Rh4 Rh1 Rh2 58.36(3) . . ? C9 Rh2 C12 94.5(3) . . ? C9 Rh2 C14 98.5(3) . . ? C12 Rh2 C14 103.7(2) . . ? C9 Rh2 C2 100.1(3) . . ? C12 Rh2 C2 115.1(2) . . ? C14 Rh2 C2 135.0(2) . . ? C9 Rh2 C1 102.7(3) . . ? C12 Rh2 C1 148.8(2) . . ? C14 Rh2 C1 99.2(2) . . ? C2 Rh2 C1 36.7(2) . . ? C9 Rh2 Rh4 144.8(2) . . ? C12 Rh2 Rh4 102.41(17) . . ? C14 Rh2 Rh4 47.73(17) . . ? C2 Rh2 Rh4 100.20(17) . . ? C1 Rh2 Rh4 77.98(17) . . ? C9 Rh2 Rh3 149.5(2) . . ? C12 Rh2 Rh3 55.79(19) . . ? C14 Rh2 Rh3 95.54(17) . . ? C2 Rh2 Rh3 88.52(17) . . ? C1 Rh2 Rh3 101.52(17) . . ? Rh4 Rh2 Rh3 59.14(3) . . ? C9 Rh2 Rh1 111.9(2) . . ? C12 Rh2 Rh1 50.57(16) . . ? C14 Rh2 Rh1 54.94(17) . . ? C2 Rh2 Rh1 144.98(17) . . ? C1 Rh2 Rh1 138.72(17) . . ? Rh4 Rh2 Rh1 60.79(3) . . ? Rh3 Rh2 Rh1 56.65(3) . . ? C10 Rh3 C13 102.5(3) . . ? C10 Rh3 C4 97.3(3) . . ? C13 Rh3 C4 135.5(2) . . ? C10 Rh3 C5 103.2(3) . . ? C13 Rh3 C5 98.8(2) . . ? C4 Rh3 C5 37.4(2) . . ? C10 Rh3 C12 99.2(2) . . ? C13 Rh3 C12 106.0(2) . . ? C4 Rh3 C12 109.6(2) . . ? C5 Rh3 C12 141.9(2) . . ? C10 Rh3 Rh1 107.5(2) . . ? C13 Rh3 Rh1 54.15(17) . . ? C4 Rh3 Rh1 150.60(18) . . ? C5 Rh3 Rh1 142.56(17) . . ? C12 Rh3 Rh1 51.82(15) . . ? C10 Rh3 Rh4 150.5(2) . . ? C13 Rh3 Rh4 48.61(17) . . ? C4 Rh3 Rh4 101.39(18) . . ? C5 Rh3 Rh4 79.27(17) . . ? C12 Rh3 Rh4 95.78(15) . . ? Rh1 Rh3 Rh4 63.45(3) . . ? C10 Rh3 Rh2 143.57(18) . . ? C13 Rh3 Rh2 98.61(17) . . ? C4 Rh3 Rh2 87.69(18) . . ? C5 Rh3 Rh2 102.44(17) . . ? C12 Rh3 Rh2 46.06(15) . . ? Rh1 Rh3 Rh2 62.98(4) . . ? Rh4 Rh3 Rh2 60.384(16) . . ? C11 Rh4 C14 100.4(2) . . ? C11 Rh4 C13 98.2(2) . . ? C14 Rh4 C13 105.5(2) . . ? C11 Rh4 C7 95.0(2) . . ? C14 Rh4 C7 125.1(3) . . ? C13 Rh4 C7 124.0(3) . . ? C11 Rh4 C8 105.6(2) . . ? C14 Rh4 C8 90.0(2) . . ? C13 Rh4 C8 148.7(2) . . ? C7 Rh4 C8 35.1(2) . . ? C11 Rh4 C6 106.9(2) . . ? C14 Rh4 C6 146.3(2) . . ? C13 Rh4 C6 90.0(2) . . ? C7 Rh4 C6 34.4(2) . . ? C8 Rh4 C6 64.0(2) . . ? C11 Rh4 Rh3 148.41(18) . . ? C14 Rh4 Rh3 97.37(16) . . ? C13 Rh4 Rh3 51.60(17) . . ? C7 Rh4 Rh3 95.82(17) . . ? C8 Rh4 Rh3 100.21(14) . . ? C6 Rh4 Rh3 68.74(16) . . ? C11 Rh4 Rh2 147.05(18) . . ? C14 Rh4 Rh2 48.64(17) . . ? C13 Rh4 Rh2 101.07(17) . . ? C7 Rh4 Rh2 95.97(17) . . ? C8 Rh4 Rh2 68.81(15) . . ? C6 Rh4 Rh2 99.58(16) . . ? Rh3 Rh4 Rh2 60.47(3) . . ? C11 Rh4 Rh1 114.85(16) . . ? C14 Rh4 Rh1 55.13(17) . . ? C13 Rh4 Rh1 51.53(17) . . ? C7 Rh4 Rh1 149.95(17) . . ? C8 Rh4 Rh1 129.60(15) . . ? C6 Rh4 Rh1 125.30(16) . . ? Rh3 Rh4 Rh1 57.06(2) . . ? Rh2 Rh4 Rh1 60.84(3) . . ? C35 Rh5 C36 91.4(4) . . ? C35 Rh5 C34 105.0(4) . . ? C36 Rh5 C34 115.4(3) . . ? C35 Rh5 C32 86.1(3) . . ? C36 Rh5 C32 140.6(3) . . ? C34 Rh5 C32 103.2(2) . . ? C35 Rh5 C33 158.0(4) . . ? C36 Rh5 C33 82.1(3) . . ? C34 Rh5 C33 96.7(2) . . ? C32 Rh5 C33 85.8(2) . . ? C35 Rh5 Rh6 99.4(3) . . ? C36 Rh5 Rh6 165.3(3) . . ? C34 Rh5 Rh6 52.19(17) . . ? C32 Rh5 Rh6 51.02(16) . . ? C33 Rh5 Rh6 91.21(16) . . ? C35 Rh5 Rh8 154.1(3) . . ? C36 Rh5 Rh8 105.6(3) . . ? C34 Rh5 Rh8 50.23(17) . . ? C32 Rh5 Rh8 92.49(17) . . ? C33 Rh5 Rh8 46.76(16) . . ? Rh6 Rh5 Rh8 60.93(3) . . ? C35 Rh5 Rh7 128.8(3) . . ? C36 Rh5 Rh7 120.9(2) . . ? C34 Rh5 Rh7 95.76(18) . . ? C32 Rh5 Rh7 43.37(16) . . ? C33 Rh5 Rh7 43.64(16) . . ? Rh6 Rh5 Rh7 58.73(4) . . ? Rh8 Rh5 Rh7 57.83(4) . . ? C29 Rh6 C34 99.0(3) . . ? C29 Rh6 C32 100.8(3) . . ? C34 Rh6 C32 107.7(3) . . ? C29 Rh6 C22 100.1(3) . . ? C34 Rh6 C22 139.1(3) . . ? C32 Rh6 C22 103.7(3) . . ? C29 Rh6 C21 101.1(3) . . ? C34 Rh6 C21 103.5(2) . . ? C32 Rh6 C21 138.2(3) . . ? C22 Rh6 C21 37.3(3) . . ? C29 Rh6 Rh5 107.7(2) . . ? C34 Rh6 Rh5 51.36(17) . . ? C32 Rh6 Rh5 56.33(18) . . ? C22 Rh6 Rh5 148.0(2) . . ? C21 Rh6 Rh5 143.90(16) . . ? C29 Rh6 Rh8 148.4(2) . . ? C34 Rh6 Rh8 50.09(16) . . ? C32 Rh6 Rh8 95.97(17) . . ? C22 Rh6 Rh8 101.63(18) . . ? C21 Rh6 Rh8 83.19(16) . . ? Rh5 Rh6 Rh8 60.89(3) . . ? C29 Rh6 Rh7 146.08(19) . . ? C34 Rh6 Rh7 100.45(16) . . ? C32 Rh6 Rh7 46.65(17) . . ? C22 Rh6 Rh7 82.7(2) . . ? C21 Rh6 Rh7 100.99(18) . . ? Rh5 Rh6 Rh7 65.48(4) . . ? Rh8 Rh6 Rh7 60.00(3) . . ? C30 Rh7 C32 98.6(3) . . ? C30 Rh7 C33 97.4(3) . . ? C32 Rh7 C33 104.5(3) . . ? C30 Rh7 C24 98.5(3) . . ? C32 Rh7 C24 120.1(3) . . ? C33 Rh7 C24 129.3(3) . . ? C30 Rh7 C25 104.1(3) . . ? C32 Rh7 C25 148.7(3) . . ? C33 Rh7 C25 93.7(3) . . ? C24 Rh7 C25 35.6(2) . . ? C30 Rh7 C23 113.7(3) . . ? C32 Rh7 C23 87.9(3) . . ? C33 Rh7 C23 144.5(2) . . ? C24 Rh7 C23 33.2(2) . . ? C25 Rh7 C23 63.4(2) . . ? C30 Rh7 Rh8 144.4(2) . . ? C32 Rh7 Rh8 99.43(18) . . ? C33 Rh7 Rh8 48.30(19) . . ? C24 Rh7 Rh8 98.64(18) . . ? C25 Rh7 Rh8 73.96(16) . . ? C23 Rh7 Rh8 97.40(17) . . ? C30 Rh7 Rh6 149.2(2) . . ? C32 Rh7 Rh6 51.30(18) . . ? C33 Rh7 Rh6 96.94(18) . . ? C24 Rh7 Rh6 93.31(19) . . ? C25 Rh7 Rh6 102.02(18) . . ? C23 Rh7 Rh6 64.95(19) . . ? Rh8 Rh7 Rh6 59.763(17) . . ? C30 Rh7 Rh5 114.2(2) . . ? C32 Rh7 Rh5 52.09(19) . . ? C33 Rh7 Rh5 54.08(17) . . ? C24 Rh7 Rh5 146.93(19) . . ? C25 Rh7 Rh5 131.53(16) . . ? C23 Rh7 Rh5 120.54(19) . . ? Rh8 Rh7 Rh5 57.589(19) . . ? Rh6 Rh7 Rh5 55.79(4) . . ? C31 Rh8 C33 98.4(3) . . ? C31 Rh8 C34 98.3(3) . . ? C33 Rh8 C34 107.7(2) . . ? C31 Rh8 C27 98.2(3) . . ? C33 Rh8 C27 129.1(2) . . ? C34 Rh8 C27 116.9(2) . . ? C31 Rh8 C26 104.2(3) . . ? C33 Rh8 C26 92.7(2) . . ? C34 Rh8 C26 146.9(2) . . ? C27 Rh8 C26 36.5(2) . . ? C31 Rh8 C28 113.6(3) . . ? C33 Rh8 C28 143.5(2) . . ? C34 Rh8 C28 85.4(2) . . ? C27 Rh8 C28 32.8(2) . . ? C26 Rh8 C28 63.6(2) . . ? C31 Rh8 Rh5 109.1(2) . . ? C33 Rh8 Rh5 57.81(17) . . ? C34 Rh8 Rh5 50.22(17) . . ? C27 Rh8 Rh5 150.82(17) . . ? C26 Rh8 Rh5 137.86(16) . . ? C28 Rh8 Rh5 121.68(14) . . ? C31 Rh8 Rh6 148.7(2) . . ? C33 Rh8 Rh6 96.83(18) . . ? C34 Rh8 Rh6 50.87(17) . . ? C27 Rh8 Rh6 93.01(17) . . ? C26 Rh8 Rh6 102.17(16) . . ? C28 Rh8 Rh6 64.66(14) . . ? Rh5 Rh8 Rh6 58.18(3) . . ? C31 Rh8 Rh7 144.8(2) . . ? C33 Rh8 Rh7 47.65(19) . . ? C34 Rh8 Rh7 101.29(17) . . ? C27 Rh8 Rh7 98.60(16) . . ? C26 Rh8 Rh7 73.31(16) . . ? C28 Rh8 Rh7 97.01(14) . . ? Rh5 Rh8 Rh7 64.58(4) . . ? Rh6 Rh8 Rh7 60.24(4) . . ? C55 Rh9 C56 91.6(5) . . ? C55 Rh9 C54 98.3(4) . . ? C56 Rh9 C54 118.0(3) . . ? C55 Rh9 C52 89.3(3) . . ? C56 Rh9 C52 137.0(3) . . ? C54 Rh9 C52 104.4(3) . . ? C55 Rh9 C53 165.5(4) . . ? C56 Rh9 C53 82.3(4) . . ? C54 Rh9 C53 96.2(2) . . ? C52 Rh9 C53 86.2(2) . . ? C55 Rh9 Rh10 96.9(4) . . ? C56 Rh9 Rh10 168.2(3) . . ? C54 Rh9 Rh10 52.86(18) . . ? C52 Rh9 Rh10 51.55(18) . . ? C53 Rh9 Rh10 91.14(16) . . ? C55 Rh9 Rh12 147.3(4) . . ? C56 Rh9 Rh12 108.1(3) . . ? C54 Rh9 Rh12 49.51(18) . . ? C52 Rh9 Rh12 93.14(17) . . ? C53 Rh9 Rh12 46.99(16) . . ? Rh10 Rh9 Rh12 60.68(4) . . ? C55 Rh9 Rh11 133.0(3) . . ? C56 Rh9 Rh11 120.0(3) . . ? C54 Rh9 Rh11 95.91(18) . . ? C52 Rh9 Rh11 43.71(16) . . ? C53 Rh9 Rh11 43.80(16) . . ? Rh10 Rh9 Rh11 58.62(4) . . ? Rh12 Rh9 Rh11 58.07(3) . . ? C49 Rh10 C52 96.9(3) . . ? C49 Rh10 C54 104.5(3) . . ? C52 Rh10 C54 107.6(3) . . ? C49 Rh10 C42 97.6(3) . . ? C52 Rh10 C42 104.6(2) . . ? C54 Rh10 C42 138.0(2) . . ? C49 Rh10 C41 101.9(3) . . ? C52 Rh10 C41 139.2(2) . . ? C54 Rh10 C41 102.3(2) . . ? C42 Rh10 C41 37.5(2) . . ? C49 Rh10 Rh9 109.2(3) . . ? C52 Rh10 Rh9 55.85(18) . . ? C54 Rh10 Rh9 51.76(18) . . ? C42 Rh10 Rh9 147.82(18) . . ? C41 Rh10 Rh9 143.30(17) . . ? C49 Rh10 Rh12 153.7(2) . . ? C52 Rh10 Rh12 96.49(18) . . ? C54 Rh10 Rh12 49.65(17) . . ? C42 Rh10 Rh12 100.85(17) . . ? C41 Rh10 Rh12 82.17(17) . . ? Rh9 Rh10 Rh12 61.34(3) . . ? C49 Rh10 Rh11 141.3(2) . . ? C52 Rh10 Rh11 46.89(17) . . ? C54 Rh10 Rh11 100.30(18) . . ? C42 Rh10 Rh11 82.68(18) . . ? C41 Rh10 Rh11 101.26(17) . . ? Rh9 Rh10 Rh11 65.29(4) . . ? Rh12 Rh10 Rh11 60.408(17) . . ? C50 Rh11 C52 96.2(3) . . ? C50 Rh11 C53 98.7(3) . . ? C52 Rh11 C53 104.5(3) . . ? C50 Rh11 C44 98.0(3) . . ? C52 Rh11 C44 120.7(3) . . ? C53 Rh11 C44 129.4(2) . . ? C50 Rh11 C45 104.8(3) . . ? C52 Rh11 C45 149.8(3) . . ? C53 Rh11 C45 93.8(2) . . ? C44 Rh11 C45 35.7(2) . . ? C50 Rh11 C43 112.8(3) . . ? C52 Rh11 C43 88.9(3) . . ? C53 Rh11 C43 144.4(2) . . ? C44 Rh11 C43 33.1(2) . . ? C45 Rh11 C43 63.1(2) . . ? C50 Rh11 Rh10 147.3(2) . . ? C52 Rh11 Rh10 52.01(19) . . ? C53 Rh11 Rh10 97.14(19) . . ? C44 Rh11 Rh10 93.76(17) . . ? C45 Rh11 Rh10 102.55(18) . . ? C43 Rh11 Rh10 65.14(14) . . ? C50 Rh11 Rh12 146.2(2) . . ? C52 Rh11 Rh12 99.99(17) . . ? C53 Rh11 Rh12 48.59(19) . . ? C44 Rh11 Rh12 98.85(17) . . ? C45 Rh11 Rh12 74.20(17) . . ? C43 Rh11 Rh12 97.05(14) . . ? Rh10 Rh11 Rh12 59.78(3) . . ? C50 Rh11 Rh9 113.5(2) . . ? C52 Rh11 Rh9 52.03(18) . . ? C53 Rh11 Rh9 54.2(2) . . ? C44 Rh11 Rh9 147.79(17) . . ? C45 Rh11 Rh9 132.24(17) . . ? C43 Rh11 Rh9 121.04(15) . . ? Rh10 Rh11 Rh9 56.09(4) . . ? Rh12 Rh11 Rh9 58.07(3) . . ? C51 Rh12 C53 97.8(3) . . ? C51 Rh12 C54 97.8(3) . . ? C53 Rh12 C54 107.3(3) . . ? C51 Rh12 C47 98.5(3) . . ? C53 Rh12 C47 128.1(3) . . ? C54 Rh12 C47 118.6(3) . . ? C51 Rh12 C46 104.1(2) . . ? C53 Rh12 C46 91.8(3) . . ? C54 Rh12 C46 148.6(3) . . ? C47 Rh12 C46 36.4(3) . . ? C51 Rh12 C48 113.7(2) . . ? C53 Rh12 C48 143.3(2) . . ? C54 Rh12 C48 87.2(3) . . ? C47 Rh12 C48 32.7(2) . . ? C46 Rh12 C48 63.6(2) . . ? C51 Rh12 Rh10 149.20(19) . . ? C53 Rh12 Rh10 96.19(18) . . ? C54 Rh12 Rh10 51.75(18) . . ? C47 Rh12 Rh10 94.12(19) . . ? C46 Rh12 Rh10 102.69(16) . . ? C48 Rh12 Rh10 66.19(16) . . ? C51 Rh12 Rh11 143.93(19) . . ? C53 Rh12 Rh11 47.34(18) . . ? C54 Rh12 Rh11 101.51(17) . . ? C47 Rh12 Rh11 98.53(18) . . ? C46 Rh12 Rh11 73.12(17) . . ? C48 Rh12 Rh11 97.48(15) . . ? Rh10 Rh12 Rh11 59.81(4) . . ? C51 Rh12 Rh9 108.74(18) . . ? C53 Rh12 Rh9 57.15(19) . . ? C54 Rh12 Rh9 50.55(18) . . ? C47 Rh12 Rh9 151.49(18) . . ? C46 Rh12 Rh9 136.90(17) . . ? C48 Rh12 Rh9 123.16(17) . . ? Rh10 Rh12 Rh9 57.98(3) . . ? Rh11 Rh12 Rh9 63.86(3) . . ? C75 Rh13 C76 92.7(3) . . ? C75 Rh13 C74 96.9(3) . . ? C76 Rh13 C74 120.0(3) . . ? C75 Rh13 C72 88.5(3) . . ? C76 Rh13 C72 133.4(3) . . ? C74 Rh13 C72 106.0(2) . . ? C75 Rh13 C73 169.2(3) . . ? C76 Rh13 C73 81.2(3) . . ? C74 Rh13 C73 93.9(2) . . ? C72 Rh13 C73 89.2(2) . . ? C75 Rh13 Rh14 95.4(2) . . ? C76 Rh13 Rh14 169.9(2) . . ? C74 Rh13 Rh14 52.99(16) . . ? C72 Rh13 Rh14 53.06(17) . . ? C73 Rh13 Rh14 91.72(16) . . ? C75 Rh13 Rh16 144.7(3) . . ? C76 Rh13 Rh16 109.7(2) . . ? C74 Rh13 Rh16 48.44(15) . . ? C72 Rh13 Rh16 94.71(17) . . ? C73 Rh13 Rh16 46.13(16) . . ? Rh14 Rh13 Rh16 60.33(4) . . ? C75 Rh13 Rh15 133.6(2) . . ? C76 Rh13 Rh15 118.1(2) . . ? C74 Rh13 Rh15 96.17(16) . . ? C72 Rh13 Rh15 45.07(16) . . ? C73 Rh13 Rh15 45.26(15) . . ? Rh14 Rh13 Rh15 59.45(4) . . ? Rh16 Rh13 Rh15 58.47(4) . . ? C69 Rh14 C74 100.0(3) . . ? C69 Rh14 C62 98.1(3) . . ? C74 Rh14 C62 139.5(2) . . ? C69 Rh14 C72 101.7(3) . . ? C74 Rh14 C72 107.0(2) . . ? C62 Rh14 C72 104.3(3) . . ? C69 Rh14 C61 99.0(3) . . ? C74 Rh14 C61 103.5(2) . . ? C62 Rh14 C61 37.6(3) . . ? C72 Rh14 C61 139.1(3) . . ? C69 Rh14 Rh13 109.4(2) . . ? C74 Rh14 Rh13 52.62(16) . . ? C62 Rh14 Rh13 147.7(2) . . ? C72 Rh14 Rh13 54.41(16) . . ? C61 Rh14 Rh13 145.07(18) . . ? C69 Rh14 Rh16 148.0(2) . . ? C74 Rh14 Rh16 49.24(15) . . ? C62 Rh14 Rh16 102.15(19) . . ? C72 Rh14 Rh16 97.05(16) . . ? C61 Rh14 Rh16 82.85(18) . . ? Rh13 Rh14 Rh16 62.27(3) . . ? C69 Rh14 Rh15 147.3(2) . . ? C74 Rh14 Rh15 99.61(16) . . ? C62 Rh14 Rh15 83.4(2) . . ? C72 Rh14 Rh15 47.22(17) . . ? C61 Rh14 Rh15 101.54(19) . . ? Rh13 Rh14 Rh15 64.27(4) . . ? Rh16 Rh14 Rh15 60.58(3) . . ? C70 Rh15 C72 100.6(3) . . ? C70 Rh15 C73 96.6(3) . . ? C72 Rh15 C73 104.0(2) . . ? C70 Rh15 C64 97.9(3) . . ? C72 Rh15 C64 120.2(3) . . ? C73 Rh15 C64 129.5(3) . . ? C70 Rh15 C65 101.7(3) . . ? C72 Rh15 C65 149.8(3) . . ? C73 Rh15 C65 93.5(2) . . ? C64 Rh15 C65 36.2(3) . . ? C70 Rh15 C63 114.6(3) . . ? C72 Rh15 C63 88.6(3) . . ? C73 Rh15 C63 143.8(2) . . ? C64 Rh15 C63 32.8(3) . . ? C65 Rh15 C63 63.6(2) . . ? C70 Rh15 Rh14 152.9(2) . . ? C72 Rh15 Rh14 52.85(18) . . ? C73 Rh15 Rh14 95.72(18) . . ? C64 Rh15 Rh14 92.7(2) . . ? C65 Rh15 Rh14 101.60(17) . . ? C63 Rh15 Rh14 64.83(17) . . ? C70 Rh15 Rh16 142.0(2) . . ? C72 Rh15 Rh16 100.60(17) . . ? C73 Rh15 Rh16 47.63(18) . . ? C64 Rh15 Rh16 98.08(19) . . ? C65 Rh15 Rh16 73.20(16) . . ? C63 Rh15 Rh16 97.05(16) . . ? Rh14 Rh15 Rh16 59.521(16) . . ? C70 Rh15 Rh13 114.4(2) . . ? C72 Rh15 Rh13 51.46(17) . . ? C73 Rh15 Rh13 53.94(18) . . ? C64 Rh15 Rh13 147.32(19) . . ? C65 Rh15 Rh13 132.40(16) . . ? C63 Rh15 Rh13 120.74(17) . . ? Rh14 Rh15 Rh13 56.29(3) . . ? Rh16 Rh15 Rh13 59.22(2) . . ? C71 Rh16 C73 97.4(3) . . ? C71 Rh16 C74 101.9(2) . . ? C73 Rh16 C74 105.7(2) . . ? C71 Rh16 C67 95.3(3) . . ? C73 Rh16 C67 129.8(2) . . ? C74 Rh16 C67 118.7(2) . . ? C71 Rh16 C66 100.0(3) . . ? C73 Rh16 C66 93.4(2) . . ? C74 Rh16 C66 148.6(2) . . ? C67 Rh16 C66 36.4(2) . . ? C71 Rh16 C68 112.7(2) . . ? C73 Rh16 C68 144.2(2) . . ? C74 Rh16 C68 87.1(2) . . ? C67 Rh16 C68 33.0(2) . . ? C66 Rh16 C68 63.6(2) . . ? C71 Rh16 Rh14 153.13(19) . . ? C73 Rh16 Rh14 96.37(18) . . ? C74 Rh16 Rh14 52.04(16) . . ? C67 Rh16 Rh14 93.39(18) . . ? C66 Rh16 Rh14 102.03(18) . . ? C68 Rh16 Rh14 65.08(15) . . ? C71 Rh16 Rh15 142.78(19) . . ? C73 Rh16 Rh15 48.06(17) . . ? C74 Rh16 Rh15 101.27(16) . . ? C67 Rh16 Rh15 98.61(17) . . ? C66 Rh16 Rh15 73.18(16) . . ? C68 Rh16 Rh15 97.18(15) . . ? Rh14 Rh16 Rh15 59.89(4) . . ? C71 Rh16 Rh13 113.93(19) . . ? C73 Rh16 Rh13 55.70(18) . . ? C74 Rh16 Rh13 50.81(16) . . ? C67 Rh16 Rh13 149.96(18) . . ? C66 Rh16 Rh13 135.46(16) . . ? C68 Rh16 Rh13 121.71(15) . . ? Rh14 Rh16 Rh13 57.40(3) . . ? Rh15 Rh16 Rh13 62.31(3) . . ? C8 C1 C2 135.1(6) . . ? C8 C1 Rh2 102.7(4) . . ? C2 C1 Rh2 70.0(3) . . ? C8 C1 H1 108(5) . . ? C2 C1 H1 115(5) . . ? Rh2 C1 H1 115(5) . . ? C3 C2 C1 133.7(6) . . ? C3 C2 Rh2 93.9(4) . . ? C1 C2 Rh2 73.3(3) . . ? C3 C2 H2 110(4) . . ? C1 C2 H2 116(4) . . ? Rh2 C2 H2 110(4) . . ? C4 C3 C2 136.4(6) . . ? C4 C3 H3 109(3) . . ? C2 C3 H3 114(3) . . ? C3 C4 C5 134.1(6) . . ? C3 C4 Rh3 96.8(4) . . ? C5 C4 Rh3 73.1(4) . . ? C3 C4 H4 110(5) . . ? C5 C4 H4 115(5) . . ? Rh3 C4 H4 112(5) . . ? C6 C5 C4 134.0(6) . . ? C6 C5 Rh3 104.0(4) . . ? C4 C5 Rh3 69.5(4) . . ? C6 C5 H5 112(3) . . ? C4 C5 H5 113(3) . . ? Rh3 C5 H5 108(3) . . ? C7 C6 C5 135.5(6) . . ? C7 C6 Rh4 62.0(3) . . ? C5 C6 Rh4 107.3(4) . . ? C7 C6 H6 113(4) . . ? C5 C6 H6 111(4) . . ? Rh4 C6 H6 109(4) . . ? C6 C7 C8 134.5(6) . . ? C6 C7 Rh4 83.6(4) . . ? C8 C7 Rh4 81.5(4) . . ? C6 C7 H7 116(4) . . ? C8 C7 H7 109(4) . . ? Rh4 C7 H7 110(4) . . ? C1 C8 C7 134.2(6) . . ? C1 C8 Rh4 109.6(4) . . ? C7 C8 Rh4 63.4(3) . . ? C1 C8 H8 112(3) . . ? C7 C8 H8 113(3) . . ? Rh4 C8 H8 112(3) . . ? O1 C9 Rh2 173.1(6) . . ? O2 C10 Rh3 177.2(7) . . ? O3 C11 Rh4 177.8(5) . . ? O4 C12 Rh2 137.5(5) . . ? O4 C12 Rh1 132.7(5) . . ? Rh2 C12 Rh1 83.9(2) . . ? O4 C12 Rh3 127.9(5) . . ? Rh2 C12 Rh3 78.2(2) . . ? Rh1 C12 Rh3 71.62(18) . . ? O5 C13 Rh4 135.1(5) . . ? O5 C13 Rh3 132.5(5) . . ? Rh4 C13 Rh3 79.8(2) . . ? O5 C13 Rh1 130.9(5) . . ? Rh4 C13 Rh1 81.9(2) . . ? Rh3 C13 Rh1 74.0(2) . . ? O6 C14 Rh4 134.2(5) . . ? O6 C14 Rh2 132.3(5) . . ? Rh4 C14 Rh2 83.6(2) . . ? O6 C14 Rh1 127.9(5) . . ? Rh4 C14 Rh1 79.3(2) . . ? Rh2 C14 Rh1 78.81(19) . . ? O7 C15 Rh1 177.8(9) . . ? O8 C16 Rh1 179.8(9) . . ? C28 C21 C22 134.8(6) . . ? C28 C21 Rh6 100.9(4) . . ? C22 C21 Rh6 71.0(4) . . ? C28 C21 H21 109.3(6) . . ? C22 C21 H21 115.6(6) . . ? Rh6 C21 H21 107.1(5) . . ? C23 C22 C21 133.7(6) . . ? C23 C22 Rh6 101.2(5) . . ? C21 C22 Rh6 71.7(4) . . ? C23 C22 H22 107(4) . . ? C21 C22 H22 119(4) . . ? Rh6 C22 H22 109(4) . . ? C22 C23 C24 135.9(6) . . ? C22 C23 Rh7 108.6(5) . . ? C24 C23 Rh7 59.7(4) . . ? C22 C23 H23 111(3) . . ? C24 C23 H23 113(3) . . ? Rh7 C23 H23 107(3) . . ? C25 C24 C23 134.0(7) . . ? C25 C24 Rh7 76.8(4) . . ? C23 C24 Rh7 87.1(4) . . ? C25 C24 H24 111(4) . . ? C23 C24 H24 115(4) . . ? Rh7 C24 H24 104(4) . . ? C24 C25 C26 134.8(7) . . ? C24 C25 Rh7 67.6(4) . . ? C26 C25 Rh7 105.1(4) . . ? C24 C25 H25 113(4) . . ? C26 C25 H25 112(4) . . ? Rh7 C25 H25 108(4) . . ? C27 C26 C25 134.1(6) . . ? C27 C26 Rh8 67.0(3) . . ? C25 C26 Rh8 107.6(4) . . ? C27 C26 H26 111(4) . . ? C25 C26 H26 113(4) . . ? Rh8 C26 H26 107(4) . . ? C28 C27 C26 133.9(6) . . ? C28 C27 Rh8 89.2(4) . . ? C26 C27 Rh8 76.5(4) . . ? C28 C27 H27 107(4) . . ? C26 C27 H27 119(4) . . ? Rh8 C27 H27 114(4) . . ? C21 C28 C27 136.0(6) . . ? C21 C28 Rh8 108.4(4) . . ? C27 C28 Rh8 58.0(3) . . ? C21 C28 H28 115(4) . . ? C27 C28 H28 109(4) . . ? Rh8 C28 H28 114(4) . . ? O11 C29 Rh6 174.9(6) . . ? O12 C30 Rh7 175.0(8) . . ? O13 C31 Rh8 175.2(7) . . ? O14 C32 Rh7 137.5(5) . . ? O14 C32 Rh6 131.0(5) . . ? Rh7 C32 Rh6 82.0(2) . . ? O14 C32 Rh5 126.3(5) . . ? Rh7 C32 Rh5 84.5(2) . . ? Rh6 C32 Rh5 72.65(19) . . ? O15 C33 Rh7 134.2(5) . . ? O15 C33 Rh8 132.5(5) . . ? Rh7 C33 Rh8 84.1(2) . . ? O15 C33 Rh5 127.2(5) . . ? Rh7 C33 Rh5 82.3(2) . . ? Rh8 C33 Rh5 75.4(2) . . ? O16 C34 Rh5 136.0(5) . . ? O16 C34 Rh8 132.9(5) . . ? Rh5 C34 Rh8 79.6(2) . . ? O16 C34 Rh6 130.3(5) . . ? Rh5 C34 Rh6 76.4(2) . . ? Rh8 C34 Rh6 79.0(2) . . ? O17 C35 Rh5 178.4(10) . . ? O18 C36 Rh5 177.5(9) . . ? C48 C41 C42 132.8(6) . . ? C48 C41 Rh10 101.7(4) . . ? C42 C41 Rh10 69.4(4) . . ? C48 C41 H41 106(4) . . ? C42 C41 H41 121(4) . . ? Rh10 C41 H41 111(4) . . ? C43 C42 C41 134.5(6) . . ? C43 C42 Rh10 101.5(4) . . ? C41 C42 Rh10 73.1(4) . . ? C43 C42 H42 119(5) . . ? C41 C42 H42 105(5) . . ? Rh10 C42 H42 110(5) . . ? C44 C43 C42 136.5(6) . . ? C44 C43 Rh11 60.3(3) . . ? C42 C43 Rh11 107.9(4) . . ? C44 C43 H43 113(4) . . ? C42 C43 H43 109(4) . . ? Rh11 C43 H43 117(4) . . ? C43 C44 C45 133.1(6) . . ? C43 C44 Rh11 86.5(4) . . ? C45 C44 Rh11 77.3(4) . . ? C43 C44 H44 113(4) . . ? C45 C44 H44 114(4) . . ? Rh11 C44 H44 107(4) . . ? C44 C45 C46 135.7(7) . . ? C44 C45 Rh11 67.1(4) . . ? C46 C45 Rh11 105.3(4) . . ? C44 C45 H45 111(4) . . ? C46 C45 H45 113(4) . . ? Rh11 C45 H45 103(4) . . ? C45 C46 C47 133.4(6) . . ? C45 C46 Rh12 107.3(4) . . ? C47 C46 Rh12 66.4(4) . . ? C45 C46 H46 114(3) . . ? C47 C46 H46 112(3) . . ? Rh12 C46 H46 103(3) . . ? C48 C47 C46 134.1(6) . . ? C48 C47 Rh12 87.8(4) . . ? C46 C47 Rh12 77.1(4) . . ? C48 C47 H47 112(4) . . ? C46 C47 H47 114(4) . . ? Rh12 C47 H47 104(4) . . ? C47 C48 C41 136.9(7) . . ? C47 C48 Rh12 59.5(4) . . ? C41 C48 Rh12 107.8(4) . . ? C47 C48 H48 110(4) . . ? C41 C48 H48 113(4) . . ? Rh12 C48 H48 113(4) . . ? O21 C49 Rh10 175.4(7) . . ? O22 C50 Rh11 172.2(6) . . ? O23 C51 Rh12 174.1(6) . . ? O24 C52 Rh11 137.8(5) . . ? O24 C52 Rh10 130.8(5) . . ? Rh11 C52 Rh10 81.1(2) . . ? O24 C52 Rh9 127.2(5) . . ? Rh11 C52 Rh9 84.3(2) . . ? Rh10 C52 Rh9 72.60(19) . . ? O25 C53 Rh11 134.7(6) . . ? O25 C53 Rh12 133.0(5) . . ? Rh11 C53 Rh12 84.1(2) . . ? O25 C53 Rh9 125.8(5) . . ? Rh11 C53 Rh9 82.0(2) . . ? Rh12 C53 Rh9 75.9(2) . . ? O26 C54 Rh12 134.6(5) . . ? O26 C54 Rh9 134.2(6) . . ? Rh12 C54 Rh9 79.9(2) . . ? O26 C54 Rh10 131.1(6) . . ? Rh12 C54 Rh10 78.6(2) . . ? Rh9 C54 Rh10 75.4(2) . . ? O27 C55 Rh9 176.8(13) . . ? O28 C56 Rh9 178.2(11) . . ? C68 C61 C62 135.1(7) . . ? C68 C61 Rh14 101.6(4) . . ? C62 C61 Rh14 70.7(4) . . ? C68 C61 H61 117(5) . . ? C62 C61 H61 106(5) . . ? Rh14 C61 H61 110(5) . . ? C61 C62 C63 133.0(7) . . ? C61 C62 Rh14 71.7(4) . . ? C63 C62 Rh14 101.5(4) . . ? C61 C62 H62 110(3) . . ? C63 C62 H62 115(3) . . ? Rh14 C62 H62 111(3) . . ? C64 C63 C62 135.6(7) . . ? C64 C63 Rh15 59.4(4) . . ? C62 C63 Rh15 107.9(4) . . ? C64 C63 H63 114(4) . . ? C62 C63 H63 110(4) . . ? Rh15 C63 H63 112(4) . . ? C63 C64 C65 134.5(7) . . ? C63 C64 Rh15 87.8(4) . . ? C65 C64 Rh15 76.4(4) . . ? C63 C64 H64 119(4) . . ? C65 C64 H64 106(4) . . ? Rh15 C64 H64 104(4) . . ? C66 C65 C64 134.5(7) . . ? C66 C65 Rh15 106.4(4) . . ? C64 C65 Rh15 67.4(4) . . ? C66 C65 H65 109(4) . . ? C64 C65 H65 113(4) . . ? Rh15 C65 H65 116(4) . . ? C65 C66 C67 134.5(7) . . ? C65 C66 Rh16 107.2(5) . . ? C67 C66 Rh16 67.0(3) . . ? C65 C66 H66 111(4) . . ? C67 C66 H66 114(4) . . ? Rh16 C66 H66 102(4) . . ? C68 C67 C66 133.5(6) . . ? C68 C67 Rh16 88.2(4) . . ? C66 C67 Rh16 76.6(4) . . ? C68 C67 H67 108(4) . . ? C66 C67 H67 118(4) . . ? Rh16 C67 H67 115(4) . . ? C67 C68 C61 136.4(6) . . ? C67 C68 Rh16 58.8(3) . . ? C61 C68 Rh16 108.0(4) . . ? C67 C68 H68 107(3) . . ? C61 C68 H68 116(3) . . ? Rh16 C68 H68 114(3) . . ? O31 C69 Rh14 176.8(6) . . ? O32 C70 Rh15 174.5(7) . . ? O33 C71 Rh16 177.4(6) . . ? O34 C72 Rh15 137.6(5) . . ? O34 C72 Rh14 129.9(5) . . ? Rh15 C72 Rh14 79.9(2) . . ? O34 C72 Rh13 129.8(5) . . ? Rh15 C72 Rh13 83.5(2) . . ? Rh14 C72 Rh13 72.52(18) . . ? O35 C73 Rh16 133.6(5) . . ? O35 C73 Rh15 131.9(5) . . ? Rh16 C73 Rh15 84.3(2) . . ? O35 C73 Rh13 128.0(5) . . ? Rh16 C73 Rh13 78.2(2) . . ? Rh15 C73 Rh13 80.8(2) . . ? O36 C74 Rh16 135.6(5) . . ? O36 C74 Rh13 133.5(5) . . ? Rh16 C74 Rh13 80.7(2) . . ? O36 C74 Rh14 130.6(5) . . ? Rh16 C74 Rh14 78.7(2) . . ? Rh13 C74 Rh14 74.39(19) . . ? O37 C75 Rh13 179.0(8) . . ? O38 C76 Rh13 178.2(8) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.665 _refine_diff_density_min -1.256 _refine_diff_density_rms 0.158 #====================================================== data_rued12a _database_code_CSD 166160 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H16 O6 Rh4' _chemical_formula_sum 'C22 H16 O6 Rh4' _chemical_formula_weight 787.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.889(4) _cell_length_b 9.195(5) _cell_length_c 13.700(7) _cell_angle_alpha 81.04(3) _cell_angle_beta 78.70(3) _cell_angle_gamma 74.22(3) _cell_volume 1050.4(9) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 20 _cell_measurement_theta_min 14.2 _cell_measurement_theta_max 16.9 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 3.126 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.452 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens-Stoe AED2' _diffrn_measurement_method omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 12 _diffrn_reflns_number 3689 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0559 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.32 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3689 _reflns_number_gt 2944 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DIF4 Stoe' _computing_cell_refinement 'DIF4 Stoe' _computing_data_reduction 'REDU4 Stoe' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (C.K.Johnson, 1965)' _computing_publication_material 'SHELXL97 (G.Sheldrixk, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3689 _refine_ls_number_parameters 353 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0562 _refine_ls_R_factor_gt 0.0357 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0808 _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.25731(6) 0.25171(6) 0.19178(4) 0.02252(14) Uani 1 1 d . . . Rh2 Rh 0.33197(7) 0.47694(6) 0.25435(4) 0.02497(15) Uani 1 1 d . . . Rh3 Rh 0.52657(6) 0.19000(6) 0.28355(4) 0.02434(15) Uani 1 1 d . . . Rh4 Rh 0.23681(6) 0.27062(6) 0.40253(4) 0.02449(15) Uani 1 1 d . . . C1 C 0.3452(10) 0.5881(9) 0.3853(5) 0.0313(17) Uani 1 1 d . . . C2 C 0.4916(9) 0.5632(9) 0.3211(6) 0.0325(18) Uani 1 1 d . . . C3 C 0.6220(9) 0.4366(10) 0.3073(6) 0.0339(18) Uani 1 1 d . . . C4 C 0.6719(9) 0.2900(9) 0.3577(6) 0.0341(18) Uani 1 1 d . . . C5 C 0.5962(9) 0.1991(9) 0.4345(5) 0.0308(17) Uani 1 1 d . . . C6 C 0.4499(9) 0.2245(9) 0.5001(6) 0.0321(17) Uani 1 1 d . . . C7 C 0.3207(9) 0.3540(9) 0.5200(5) 0.0296(16) Uani 1 1 d . . . C8 C 0.2745(9) 0.4989(9) 0.4678(6) 0.0332(17) Uani 1 1 d . . . C9 C 0.1369(9) 0.0790(8) 0.1783(6) 0.0312(17) Uani 1 1 d . . . C10 C 0.2873(10) 0.0466(8) 0.1211(6) 0.0318(17) Uani 1 1 d . . . C11 C 0.3090(10) 0.0848(10) 0.0110(6) 0.0379(19) Uani 1 1 d . . . C12 C 0.2824(10) 0.2271(10) -0.0276(6) 0.0372(19) Uani 1 1 d . . . C13 C 0.2326(9) 0.3507(9) 0.0395(6) 0.0317(17) Uani 1 1 d . . . C14 C 0.0810(10) 0.3827(10) 0.0987(6) 0.0337(18) Uani 1 1 d . . . C15 C -0.0357(9) 0.2956(10) 0.0973(6) 0.039(2) Uani 1 1 d . . . C16 C -0.0060(9) 0.1510(10) 0.1327(6) 0.0356(18) Uani 1 1 d . . . O1 O 0.1917(8) 0.7463(6) 0.1132(5) 0.0526(16) Uani 1 1 d . . . O2 O 0.7615(8) -0.1103(7) 0.2423(5) 0.0556(17) Uani 1 1 d . . . O3 O -0.0061(8) 0.1368(8) 0.5515(5) 0.066(2) Uani 1 1 d . . . O4 O 0.5655(6) 0.3302(6) 0.0711(4) 0.0374(13) Uani 1 1 d . . . O5 O 0.3382(6) -0.0427(5) 0.3402(4) 0.0317(12) Uani 1 1 d . . . O6 O -0.0199(6) 0.4938(6) 0.3072(4) 0.0355(12) Uani 1 1 d . . . C17 C 0.2529(9) 0.6500(8) 0.1661(6) 0.0316(17) Uani 1 1 d . . . C18 C 0.6810(9) 0.0075(9) 0.2520(6) 0.0317(17) Uani 1 1 d . . . C19 C 0.0816(9) 0.1899(9) 0.4960(6) 0.0378(19) Uani 1 1 d . . . C20 C 0.4854(9) 0.3060(9) 0.1474(6) 0.0328(17) Uani 1 1 d . . . C21 C 0.3377(8) 0.0891(8) 0.3232(5) 0.0267(15) Uani 1 1 d . . . C22 C 0.1083(9) 0.4191(8) 0.3024(5) 0.0300(16) Uani 1 1 d . . . H1 H 0.295(7) 0.690(7) 0.387(4) 0.009(15) Uiso 1 1 d . . . H2 H 0.510(8) 0.649(8) 0.288(5) 0.023(19) Uiso 1 1 d . . . H3 H 0.690(7) 0.463(7) 0.255(5) 0.012(16) Uiso 1 1 d . . . H4 H 0.780(8) 0.236(8) 0.338(5) 0.022(18) Uiso 1 1 d . . . H5 H 0.683(9) 0.109(8) 0.451(5) 0.03(2) Uiso 1 1 d . . . H6 H 0.440(7) 0.150(7) 0.549(5) 0.016(17) Uiso 1 1 d . . . H7 H 0.263(7) 0.333(7) 0.575(5) 0.009(16) Uiso 1 1 d . . . H8 H 0.178(10) 0.542(10) 0.505(7) 0.06(3) Uiso 1 1 d . . . H11 H 0.352(11) 0.010(11) -0.038(7) 0.07(3) Uiso 1 1 d . . . H12 H 0.285(7) 0.265(7) -0.086(5) 0.005(15) Uiso 1 1 d . . . H13 H 0.281(8) 0.437(8) 0.030(5) 0.028(19) Uiso 1 1 d . . . H14 H 0.051(8) 0.456(8) 0.115(5) 0.009(19) Uiso 1 1 d . . . H16 H -0.074(8) 0.094(8) 0.143(5) 0.022(18) Uiso 1 1 d . . . H10 H 0.361(10) -0.039(9) 0.144(6) 0.04(2) Uiso 1 1 d . . . H9 H 0.133(9) 0.017(9) 0.247(6) 0.04(2) Uiso 1 1 d . . . H15 H -0.113(12) 0.342(12) 0.066(8) 0.07(3) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0257(3) 0.0223(3) 0.0215(3) -0.0028(2) -0.0063(2) -0.0073(2) Rh2 0.0307(3) 0.0221(3) 0.0249(3) -0.0030(2) -0.0062(2) -0.0097(2) Rh3 0.0248(3) 0.0258(3) 0.0236(3) -0.0047(2) -0.0059(2) -0.0058(2) Rh4 0.0273(3) 0.0268(3) 0.0206(3) -0.0029(2) -0.0037(2) -0.0088(2) C1 0.050(5) 0.024(4) 0.025(4) -0.005(3) -0.013(3) -0.012(4) C2 0.047(5) 0.033(4) 0.030(4) -0.002(3) -0.017(4) -0.025(4) C3 0.033(4) 0.048(5) 0.029(4) -0.005(4) -0.005(3) -0.022(4) C4 0.035(4) 0.044(5) 0.031(4) -0.016(4) -0.011(3) -0.012(4) C5 0.042(4) 0.031(4) 0.023(4) -0.008(3) -0.017(3) -0.003(3) C6 0.038(4) 0.033(4) 0.030(4) 0.003(4) -0.014(3) -0.013(3) C7 0.040(4) 0.036(4) 0.013(4) -0.004(3) -0.002(3) -0.012(3) C8 0.032(4) 0.040(5) 0.033(4) -0.015(4) -0.007(3) -0.010(3) C9 0.040(4) 0.029(4) 0.032(4) -0.002(3) -0.010(3) -0.018(3) C10 0.044(5) 0.022(4) 0.036(4) -0.011(3) -0.015(4) -0.008(3) C11 0.040(5) 0.045(5) 0.029(4) -0.016(4) -0.003(4) -0.006(4) C12 0.043(5) 0.050(5) 0.024(4) -0.007(4) -0.006(4) -0.019(4) C13 0.037(4) 0.032(4) 0.028(4) 0.002(3) -0.010(3) -0.010(3) C14 0.038(5) 0.029(5) 0.034(4) -0.006(4) -0.014(3) 0.000(4) C15 0.025(4) 0.055(6) 0.038(5) -0.003(4) -0.007(4) -0.009(4) C16 0.030(4) 0.050(5) 0.034(4) -0.005(4) -0.006(3) -0.021(4) O1 0.082(5) 0.032(3) 0.046(4) 0.002(3) -0.029(3) -0.008(3) O2 0.062(4) 0.039(4) 0.055(4) -0.015(3) -0.004(3) 0.008(3) O3 0.056(4) 0.055(4) 0.075(5) -0.003(4) 0.025(4) -0.022(3) O4 0.033(3) 0.050(3) 0.029(3) -0.001(3) -0.002(2) -0.014(3) O5 0.039(3) 0.024(3) 0.034(3) 0.003(2) -0.013(2) -0.009(2) O6 0.024(3) 0.044(3) 0.033(3) -0.009(2) -0.004(2) 0.002(2) C17 0.043(4) 0.022(4) 0.030(4) -0.006(3) -0.005(3) -0.008(3) C18 0.031(4) 0.036(4) 0.027(4) -0.008(3) -0.002(3) -0.004(3) C19 0.036(4) 0.032(4) 0.043(5) -0.001(4) -0.009(4) -0.005(4) C20 0.039(4) 0.034(4) 0.026(4) -0.003(3) -0.007(3) -0.011(3) C21 0.031(4) 0.031(4) 0.023(4) -0.007(3) -0.011(3) -0.010(3) C22 0.036(4) 0.027(4) 0.028(4) -0.001(3) -0.007(3) -0.010(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C20 2.168(8) . ? Rh1 C13 2.170(7) . ? Rh1 C10 2.182(7) . ? Rh1 C9 2.190(7) . ? Rh1 C14 2.194(8) . ? Rh1 C21 2.253(7) . ? Rh1 C22 2.292(8) . ? Rh1 Rh2 2.6434(14) . ? Rh1 Rh3 2.8017(14) . ? Rh1 Rh4 2.8866(17) . ? Rh2 C17 1.901(8) . ? Rh2 C22 2.150(7) . ? Rh2 C2 2.197(7) . ? Rh2 C1 2.236(7) . ? Rh2 C20 2.290(8) . ? Rh2 Rh4 2.7268(15) . ? Rh2 Rh3 2.7520(16) . ? Rh3 C18 1.904(8) . ? Rh3 C20 2.046(8) . ? Rh3 C21 2.075(7) . ? Rh3 C4 2.235(7) . ? Rh3 C5 2.291(7) . ? Rh3 Rh4 2.7446(15) . ? Rh4 C19 1.914(9) . ? Rh4 C21 2.035(7) . ? Rh4 C22 2.057(7) . ? Rh4 C7 2.214(7) . ? Rh4 C6 2.436(7) . ? Rh4 C8 2.530(7) . ? C1 C2 1.404(11) . ? C1 C8 1.434(11) . ? C1 H1 0.93(6) . ? C2 C3 1.408(11) . ? C2 H2 0.88(7) . ? C3 C4 1.412(11) . ? C3 H3 0.90(6) . ? C4 C5 1.419(11) . ? C4 H4 0.96(7) . ? C5 C6 1.412(11) . ? C5 H5 1.00(7) . ? C6 C7 1.430(11) . ? C6 H6 0.89(7) . ? C7 C8 1.407(11) . ? C7 H7 0.85(6) . ? C8 H8 0.93(9) . ? C9 C10 1.391(11) . ? C9 C16 1.471(11) . ? C9 H9 1.02(8) . ? C10 C11 1.482(11) . ? C10 H10 0.94(8) . ? C11 C12 1.309(12) . ? C11 H11 0.99(10) . ? C12 C13 1.491(11) . ? C12 H12 0.82(6) . ? C13 C14 1.411(11) . ? C13 H13 0.99(7) . ? C14 C15 1.477(11) . ? C14 H14 0.71(6) . ? C15 C16 1.315(12) . ? C15 H15 0.86(10) . ? C16 H16 0.88(7) . ? O1 C17 1.139(9) . ? O2 C18 1.135(9) . ? O3 C19 1.133(10) . ? O4 C20 1.171(9) . ? O5 C21 1.197(8) . ? O6 C22 1.155(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C20 Rh1 C13 81.5(3) . . ? C20 Rh1 C10 103.8(3) . . ? C13 Rh1 C10 79.9(3) . . ? C20 Rh1 C9 140.8(3) . . ? C13 Rh1 C9 90.7(3) . . ? C10 Rh1 C9 37.1(3) . . ? C20 Rh1 C14 113.3(3) . . ? C13 Rh1 C14 37.7(3) . . ? C10 Rh1 C14 91.7(3) . . ? C9 Rh1 C14 78.8(3) . . ? C20 Rh1 C21 92.4(3) . . ? C13 Rh1 C21 161.6(3) . . ? C10 Rh1 C21 84.8(3) . . ? C9 Rh1 C21 83.1(3) . . ? C14 Rh1 C21 154.1(3) . . ? C20 Rh1 C22 106.8(3) . . ? C13 Rh1 C22 110.0(3) . . ? C10 Rh1 C22 148.9(3) . . ? C9 Rh1 C22 111.9(3) . . ? C14 Rh1 C22 81.4(3) . . ? C21 Rh1 C22 88.4(3) . . ? C20 Rh1 Rh2 55.8(2) . . ? C13 Rh1 Rh2 98.7(2) . . ? C10 Rh1 Rh2 159.3(2) . . ? C9 Rh1 Rh2 162.6(2) . . ? C14 Rh1 Rh2 99.8(2) . . ? C21 Rh1 Rh2 92.03(18) . . ? C22 Rh1 Rh2 51.04(18) . . ? C20 Rh1 Rh3 46.5(2) . . ? C13 Rh1 Rh3 127.6(2) . . ? C10 Rh1 Rh3 103.7(2) . . ? C9 Rh1 Rh3 123.7(2) . . ? C14 Rh1 Rh3 156.8(2) . . ? C21 Rh1 Rh3 46.95(18) . . ? C22 Rh1 Rh3 93.39(19) . . ? Rh2 Rh1 Rh3 60.63(3) . . ? C20 Rh1 Rh4 95.4(2) . . ? C13 Rh1 Rh4 152.9(2) . . ? C10 Rh1 Rh4 126.6(2) . . ? C9 Rh1 Rh4 107.5(2) . . ? C14 Rh1 Rh4 125.3(2) . . ? C21 Rh1 Rh4 44.55(18) . . ? C22 Rh1 Rh4 45.02(19) . . ? Rh2 Rh1 Rh4 58.89(3) . . ? Rh3 Rh1 Rh4 57.68(3) . . ? C17 Rh2 C22 95.1(3) . . ? C17 Rh2 C2 100.5(3) . . ? C22 Rh2 C2 136.8(3) . . ? C17 Rh2 C1 100.8(3) . . ? C22 Rh2 C1 100.7(3) . . ? C2 Rh2 C1 36.9(3) . . ? C17 Rh2 C20 103.1(3) . . ? C22 Rh2 C20 107.5(3) . . ? C2 Rh2 C20 107.7(3) . . ? C1 Rh2 C20 140.9(3) . . ? C17 Rh2 Rh1 104.2(2) . . ? C22 Rh2 Rh1 56.0(2) . . ? C2 Rh2 Rh1 150.8(2) . . ? C1 Rh2 Rh1 146.9(2) . . ? C20 Rh2 Rh1 51.53(19) . . ? C17 Rh2 Rh4 142.3(2) . . ? C22 Rh2 Rh4 48.1(2) . . ? C2 Rh2 Rh4 103.2(2) . . ? C1 Rh2 Rh4 82.0(2) . . ? C20 Rh2 Rh4 97.04(19) . . ? Rh1 Rh2 Rh4 65.01(4) . . ? C17 Rh2 Rh3 149.6(2) . . ? C22 Rh2 Rh3 98.1(2) . . ? C2 Rh2 Rh3 88.3(2) . . ? C1 Rh2 Rh3 103.5(2) . . ? C20 Rh2 Rh3 46.77(19) . . ? Rh1 Rh2 Rh3 62.53(4) . . ? Rh4 Rh2 Rh3 60.12(4) . . ? C18 Rh3 C20 104.5(3) . . ? C18 Rh3 C21 95.1(3) . . ? C20 Rh3 C21 101.5(3) . . ? C18 Rh3 C4 98.4(3) . . ? C20 Rh3 C4 112.4(3) . . ? C21 Rh3 C4 138.6(3) . . ? C18 Rh3 C5 96.3(3) . . ? C20 Rh3 C5 145.8(3) . . ? C21 Rh3 C5 103.3(3) . . ? C4 Rh3 C5 36.5(3) . . ? C18 Rh3 Rh4 137.4(2) . . ? C20 Rh3 Rh4 102.8(2) . . ? C21 Rh3 Rh4 47.5(2) . . ? C4 Rh3 Rh4 100.5(2) . . ? C5 Rh3 Rh4 77.9(2) . . ? C18 Rh3 Rh2 158.9(2) . . ? C20 Rh3 Rh2 54.7(2) . . ? C21 Rh3 Rh2 93.0(2) . . ? C4 Rh3 Rh2 88.2(2) . . ? C5 Rh3 Rh2 100.75(19) . . ? Rh4 Rh3 Rh2 59.48(4) . . ? C18 Rh3 Rh1 114.8(2) . . ? C20 Rh3 Rh1 50.2(2) . . ? C21 Rh3 Rh1 52.49(19) . . ? C4 Rh3 Rh1 145.0(2) . . ? C5 Rh3 Rh1 140.4(2) . . ? Rh4 Rh3 Rh1 62.71(4) . . ? Rh2 Rh3 Rh1 56.84(3) . . ? C19 Rh4 C21 99.3(3) . . ? C19 Rh4 C22 104.1(3) . . ? C21 Rh4 C22 101.5(3) . . ? C19 Rh4 C7 93.5(3) . . ? C21 Rh4 C7 130.7(3) . . ? C22 Rh4 C7 121.2(3) . . ? C19 Rh4 C6 101.6(3) . . ? C21 Rh4 C6 95.2(3) . . ? C22 Rh4 C6 146.4(3) . . ? C7 Rh4 C6 35.4(3) . . ? C19 Rh4 C8 109.0(3) . . ? C21 Rh4 C8 147.0(3) . . ? C22 Rh4 C8 88.0(3) . . ? C7 Rh4 C8 33.7(3) . . ? C6 Rh4 C8 63.2(3) . . ? C19 Rh4 Rh2 153.8(2) . . ? C21 Rh4 Rh2 94.7(2) . . ? C22 Rh4 Rh2 51.1(2) . . ? C7 Rh4 Rh2 94.0(2) . . ? C6 Rh4 Rh2 98.99(19) . . ? C8 Rh4 Rh2 66.76(19) . . ? C19 Rh4 Rh3 143.2(2) . . ? C21 Rh4 Rh3 48.7(2) . . ? C22 Rh4 Rh3 100.7(2) . . ? C7 Rh4 Rh3 96.5(2) . . ? C6 Rh4 Rh3 69.3(2) . . ? C8 Rh4 Rh3 98.61(19) . . ? Rh2 Rh4 Rh3 60.39(4) . . ? C19 Rh4 Rh1 118.8(2) . . ? C21 Rh4 Rh1 51.0(2) . . ? C22 Rh4 Rh1 52.0(2) . . ? C7 Rh4 Rh1 147.6(2) . . ? C6 Rh4 Rh1 128.95(19) . . ? C8 Rh4 Rh1 122.48(19) . . ? Rh2 Rh4 Rh1 56.10(4) . . ? Rh3 Rh4 Rh1 59.61(4) . . ? C2 C1 C8 134.3(8) . . ? C2 C1 Rh2 70.0(4) . . ? C8 C1 Rh2 102.1(5) . . ? C2 C1 H1 113(4) . . ? C8 C1 H1 110(4) . . ? Rh2 C1 H1 118(4) . . ? C1 C2 C3 134.1(8) . . ? C1 C2 Rh2 73.0(4) . . ? C3 C2 Rh2 95.8(5) . . ? C1 C2 H2 112(5) . . ? C3 C2 H2 113(5) . . ? Rh2 C2 H2 112(4) . . ? C2 C3 C4 136.5(8) . . ? C2 C3 H3 107(4) . . ? C4 C3 H3 116(4) . . ? C3 C4 C5 133.9(8) . . ? C3 C4 Rh3 93.3(5) . . ? C5 C4 Rh3 73.9(4) . . ? C3 C4 H4 117(4) . . ? C5 C4 H4 109(4) . . ? Rh3 C4 H4 105(4) . . ? C6 C5 C4 134.8(7) . . ? C6 C5 Rh3 103.5(5) . . ? C4 C5 Rh3 69.6(4) . . ? C6 C5 H5 119(4) . . ? C4 C5 H5 104(4) . . ? Rh3 C5 H5 111(4) . . ? C5 C6 C7 135.0(7) . . ? C5 C6 Rh4 108.8(5) . . ? C7 C6 Rh4 63.8(4) . . ? C5 C6 H6 115(4) . . ? C7 C6 H6 109(4) . . ? Rh4 C6 H6 109(4) . . ? C8 C7 C6 133.2(7) . . ? C8 C7 Rh4 85.6(5) . . ? C6 C7 Rh4 80.8(4) . . ? C8 C7 H7 118(4) . . ? C6 C7 H7 109(4) . . ? Rh4 C7 H7 106(4) . . ? C7 C8 C1 136.2(8) . . ? C7 C8 Rh4 60.7(4) . . ? C1 C8 Rh4 108.2(5) . . ? C7 C8 H8 103(6) . . ? C1 C8 H8 120(6) . . ? Rh4 C8 H8 106(5) . . ? C10 C9 C16 121.9(7) . . ? C10 C9 Rh1 71.1(4) . . ? C16 C9 Rh1 109.8(5) . . ? C10 C9 H9 112(5) . . ? C16 C9 H9 123(4) . . ? Rh1 C9 H9 104(4) . . ? C9 C10 C11 120.6(7) . . ? C9 C10 Rh1 71.8(4) . . ? C11 C10 Rh1 109.0(5) . . ? C9 C10 H10 117(5) . . ? C11 C10 H10 115(5) . . ? Rh1 C10 H10 115(5) . . ? C12 C11 C10 120.0(7) . . ? C12 C11 H11 115(6) . . ? C10 C11 H11 125(6) . . ? C11 C12 C13 119.9(8) . . ? C11 C12 H12 131(4) . . ? C13 C12 H12 109(4) . . ? C14 C13 C12 121.4(7) . . ? C14 C13 Rh1 72.0(4) . . ? C12 C13 Rh1 109.1(5) . . ? C14 C13 H13 112(4) . . ? C12 C13 H13 124(4) . . ? Rh1 C13 H13 104(4) . . ? C13 C14 C15 121.7(8) . . ? C13 C14 Rh1 70.2(4) . . ? C15 C14 Rh1 109.9(6) . . ? C13 C14 H14 118(6) . . ? C15 C14 H14 117(6) . . ? Rh1 C14 H14 108(6) . . ? C16 C15 C14 119.1(8) . . ? C16 C15 H15 125(7) . . ? C14 C15 H15 116(7) . . ? C15 C16 C9 120.6(7) . . ? C15 C16 H16 125(5) . . ? C9 C16 H16 113(5) . . ? O1 C17 Rh2 172.2(7) . . ? O2 C18 Rh3 171.4(7) . . ? O3 C19 Rh4 177.3(7) . . ? O4 C20 Rh3 134.8(6) . . ? O4 C20 Rh1 135.4(6) . . ? Rh3 C20 Rh1 83.3(3) . . ? O4 C20 Rh2 128.0(6) . . ? Rh3 C20 Rh2 78.6(3) . . ? Rh1 C20 Rh2 72.7(2) . . ? O5 C21 Rh4 133.0(6) . . ? O5 C21 Rh3 129.6(5) . . ? Rh4 C21 Rh3 83.8(3) . . ? O5 C21 Rh1 127.3(5) . . ? Rh4 C21 Rh1 84.5(3) . . ? Rh3 C21 Rh1 80.6(3) . . ? O6 C22 Rh4 134.7(6) . . ? O6 C22 Rh2 131.0(6) . . ? Rh4 C22 Rh2 80.8(3) . . ? O6 C22 Rh1 131.8(6) . . ? Rh4 C22 Rh1 83.0(3) . . ? Rh2 C22 Rh1 73.0(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.793 _refine_diff_density_min -0.698 _refine_diff_density_rms 0.154 #================================================== data_rued27 _database_code_CSD 166161 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H48 O6 Rh4 Si4' _chemical_formula_sum 'C34 H48 O6 Rh4 Si4' _chemical_formula_weight 1076.72 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.3544(2) _cell_length_b 16.8339(3) _cell_length_c 20.2878(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.0510(10) _cell_angle_gamma 90.00 _cell_volume 4213.33(12) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.697 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 1.691 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.658 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41388 _diffrn_reflns_av_R_equivalents 0.04 _diffrn_reflns_av_sigmaI/netI 0.0177 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 28.30 _reflns_number_total 10272 _reflns_number_gt 9141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+5.6718P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10272 _refine_ls_number_parameters 615 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0330 _refine_ls_R_factor_gt 0.0278 _refine_ls_wR_factor_ref 0.0682 _refine_ls_wR_factor_gt 0.0660 _refine_ls_goodness_of_fit_ref 1.208 _refine_ls_restrained_S_all 1.208 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.950258(17) 0.100607(13) 0.303286(11) 0.01908(5) Uani 1 1 d . . . Rh2 Rh 0.749320(16) 0.153501(13) 0.311603(10) 0.01863(5) Uani 1 1 d . . . Rh3 Rh 0.910195(17) 0.262738(13) 0.326838(10) 0.01960(5) Uani 1 1 d . . . Rh4 Rh 0.855993(17) 0.200798(13) 0.203710(10) 0.01999(5) Uani 1 1 d . . . Si1 Si 0.55293(8) 0.18058(6) 0.13890(5) 0.0344(2) Uani 1 1 d . . . Si2 Si 0.70672(7) 0.35438(5) 0.44233(4) 0.02684(17) Uani 1 1 d . . . Si3 Si 1.28287(7) 0.05250(5) 0.43479(4) 0.02804(18) Uani 1 1 d . . . Si4 Si 1.20336(7) -0.07880(5) 0.20299(4) 0.02527(17) Uani 1 1 d . . . O1 O 0.6301(2) 0.01345(14) 0.36663(13) 0.0400(6) Uani 1 1 d . . . O2 O 1.1022(2) 0.3250(2) 0.41079(13) 0.0557(8) Uani 1 1 d . . . O3 O 0.9402(3) 0.1607(2) 0.06958(15) 0.0672(9) Uani 1 1 d . . . O4 O 0.88589(19) 0.15484(13) 0.44251(10) 0.0309(5) Uani 1 1 d . . . O5 O 1.08830(17) 0.23409(12) 0.23635(11) 0.0278(4) Uani 1 1 d . . . O6 O 0.77643(19) 0.03387(13) 0.20022(11) 0.0315(5) Uani 1 1 d . . . C1 C 0.6458(2) 0.23580(17) 0.20169(14) 0.0245(6) Uani 1 1 d . . . C2 C 0.6159(2) 0.22809(17) 0.26870(15) 0.0233(6) Uani 1 1 d . . . C3 C 0.6500(2) 0.26183(17) 0.33091(14) 0.0234(6) Uani 1 1 d . . . C4 C 0.7269(2) 0.32082(17) 0.35394(14) 0.0225(6) Uani 1 1 d . . . C5 C 0.8022(2) 0.36725(17) 0.32069(14) 0.0232(6) Uani 1 1 d . . . C6 C 0.8433(2) 0.36747(17) 0.25642(15) 0.0232(6) Uani 1 1 d . . . C7 C 0.8106(2) 0.33424(17) 0.19438(15) 0.0248(6) Uani 1 1 d . . . C8 C 0.7229(2) 0.28372(18) 0.17160(14) 0.0250(6) Uani 1 1 d . . . C9 C 0.4531(4) 0.2560(3) 0.1057(3) 0.0777(18) Uani 1 1 d . . . H9A H 0.4918 0.2998 0.0855 0.119(14) Uiso 1 1 calc R . . H9B H 0.4114 0.2766 0.1417 0.119(14) Uiso 1 1 calc R . . H9C H 0.4037 0.2312 0.0723 0.119(14) Uiso 1 1 calc R . . C10 C 0.4851(5) 0.0961(4) 0.1787(3) 0.0649(15) Uani 1 1 d . . . C11 C 0.6312(4) 0.1392(3) 0.0712(2) 0.0471(10) Uani 1 1 d . . . C12 C 0.8325(3) 0.4018(3) 0.47910(19) 0.0431(9) Uani 1 1 d . . . C13 C 0.5954(4) 0.4290(3) 0.4369(2) 0.0429(9) Uani 1 1 d . . . C14 C 0.6691(4) 0.2690(3) 0.49473(19) 0.0423(9) Uani 1 1 d . . . C15 C 1.1484(2) 0.04269(18) 0.38641(15) 0.0255(6) Uani 1 1 d . . . C16 C 1.1268(2) 0.09115(18) 0.32566(15) 0.0234(6) Uani 1 1 d . . . C17 C 1.1024(2) 0.05726(17) 0.26312(14) 0.0215(5) Uani 1 1 d . . . C18 C 1.0953(2) -0.03038(17) 0.25083(14) 0.0243(6) Uani 1 1 d . . . C19 C 1.0102(2) -0.06881(18) 0.27301(15) 0.0263(6) Uani 1 1 d . . . C20 C 0.9286(2) -0.02740(17) 0.31219(16) 0.0249(6) Uani 1 1 d . . . C21 C 0.9552(2) 0.00438(17) 0.37469(16) 0.0265(6) Uani 1 1 d . . . C22 C 1.0663(3) 0.00019(19) 0.40806(16) 0.0283(6) Uani 1 1 d . . . C23 C 1.2607(4) 0.1190(3) 0.5065(2) 0.0474(9) Uani 1 1 d . . . C24 C 1.3847(3) 0.1012(3) 0.3838(2) 0.0380(8) Uani 1 1 d . . . C25 C 1.3307(4) -0.0468(3) 0.4638(2) 0.0468(10) Uani 1 1 d . . . C26 C 1.1656(3) -0.1842(2) 0.1859(2) 0.0400(8) Uani 1 1 d . . . C27 C 1.3342(3) -0.0740(2) 0.2527(2) 0.0360(7) Uani 1 1 d . . . C28 C 1.2133(3) -0.0220(3) 0.12474(19) 0.0392(8) Uani 1 1 d . . . C29 C 0.6698(2) 0.06919(18) 0.34717(15) 0.0257(6) Uani 1 1 d . . . C30 C 1.0273(3) 0.3064(2) 0.37968(15) 0.0302(7) Uani 1 1 d . . . C31 C 0.9071(3) 0.1783(2) 0.11840(16) 0.0343(7) Uani 1 1 d . . . C32 C 0.8828(2) 0.16557(17) 0.38521(15) 0.0249(6) Uani 1 1 d . . . C33 C 1.0018(2) 0.21686(17) 0.25398(14) 0.0234(6) Uani 1 1 d . . . C34 C 0.8144(2) 0.08763(17) 0.22982(15) 0.0259(6) Uani 1 1 d . . . H2 H 0.551(3) 0.2014(19) 0.2718(14) 0.015(7) Uiso 1 1 d . . . H3 H 0.601(3) 0.2480(18) 0.3638(15) 0.017(8) Uiso 1 1 d . . . H5 H 0.834(3) 0.405(2) 0.3457(16) 0.020(8) Uiso 1 1 d . . . H6 H 0.895(3) 0.401(2) 0.2524(16) 0.021(8) Uiso 1 1 d . . . H7 H 0.850(3) 0.354(2) 0.1619(18) 0.030(9) Uiso 1 1 d . . . H8 H 0.717(3) 0.2835(19) 0.1271(16) 0.019(8) Uiso 1 1 d . . . H10A H 0.455(4) 0.062(3) 0.148(3) 0.075(16) Uiso 1 1 d . . . H10B H 0.429(5) 0.115(3) 0.209(3) 0.081(18) Uiso 1 1 d . . . H10C H 0.531(4) 0.064(3) 0.204(3) 0.069(17) Uiso 1 1 d . . . H11A H 0.662(5) 0.178(3) 0.049(3) 0.085(19) Uiso 1 1 d . . . H11B H 0.583(4) 0.115(3) 0.040(2) 0.052(12) Uiso 1 1 d . . . H11C H 0.686(4) 0.103(3) 0.090(2) 0.069(15) Uiso 1 1 d . . . H12A H 0.818(3) 0.413(2) 0.522(2) 0.045(11) Uiso 1 1 d . . . H12B H 0.847(4) 0.451(3) 0.458(2) 0.061(14) Uiso 1 1 d . . . H12C H 0.888(4) 0.369(3) 0.478(2) 0.053(13) Uiso 1 1 d . . . H13A H 0.540(4) 0.407(3) 0.423(2) 0.060(16) Uiso 1 1 d . . . H13B H 0.616(3) 0.470(3) 0.411(2) 0.047(12) Uiso 1 1 d . . . H13C H 0.578(4) 0.448(3) 0.479(2) 0.061(13) Uiso 1 1 d . . . H14A H 0.600(4) 0.249(2) 0.481(2) 0.043(11) Uiso 1 1 d . . . H14B H 0.663(4) 0.282(3) 0.538(2) 0.057(13) Uiso 1 1 d . . . H14C H 0.715(4) 0.230(3) 0.494(2) 0.067(15) Uiso 1 1 d . . . H16 H 1.154(3) 0.141(2) 0.3263(17) 0.030(9) Uiso 1 1 d . . . H17 H 1.117(3) 0.0901(19) 0.2265(16) 0.022(8) Uiso 1 1 d . . . H19 H 0.999(3) -0.123(2) 0.2659(16) 0.024(8) Uiso 1 1 d . . . H20 H 0.854(3) -0.0401(19) 0.3023(16) 0.023(8) Uiso 1 1 d . . . H21 H 0.899(3) 0.009(2) 0.4024(17) 0.030(9) Uiso 1 1 d . . . H22 H 1.073(3) -0.030(2) 0.4454(17) 0.030(9) Uiso 1 1 d . . . H23A H 1.238(4) 0.167(3) 0.490(2) 0.056(14) Uiso 1 1 d . . . H23B H 1.329(4) 0.128(3) 0.530(2) 0.056(13) Uiso 1 1 d . . . H23C H 1.211(4) 0.096(3) 0.537(3) 0.073(16) Uiso 1 1 d . . . H24A H 1.449(4) 0.112(3) 0.410(2) 0.047(12) Uiso 1 1 d . . . H24B H 1.360(4) 0.147(3) 0.366(2) 0.061(14) Uiso 1 1 d . . . H24C H 1.402(4) 0.072(3) 0.348(3) 0.081(17) Uiso 1 1 d . . . H25A H 1.389(4) -0.042(3) 0.488(2) 0.055(13) Uiso 1 1 d . . . H25B H 1.347(4) -0.078(3) 0.428(2) 0.055(13) Uiso 1 1 d . . . H25C H 1.280(4) -0.076(3) 0.489(3) 0.076(16) Uiso 1 1 d . . . H26A H 1.164(4) -0.213(3) 0.223(2) 0.060(14) Uiso 1 1 d . . . H26B H 1.099(4) -0.187(3) 0.164(2) 0.054(13) Uiso 1 1 d . . . H26C H 1.215(4) -0.208(3) 0.163(2) 0.063(14) Uiso 1 1 d . . . H27A H 1.329(3) -0.101(3) 0.293(2) 0.048(12) Uiso 1 1 d . . . H27B H 1.353(4) -0.022(3) 0.266(2) 0.058(13) Uiso 1 1 d . . . H27C H 1.389(4) -0.094(3) 0.230(2) 0.060(13) Uiso 1 1 d . . . H28A H 1.231(4) 0.033(3) 0.135(2) 0.062(14) Uiso 1 1 d . . . H28B H 1.265(4) -0.041(3) 0.099(2) 0.049(12) Uiso 1 1 d . . . H28C H 1.146(4) -0.023(3) 0.100(2) 0.071(15) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01650(10) 0.01533(10) 0.02558(11) 0.00216(8) 0.00277(8) 0.00124(7) Rh2 0.01620(10) 0.01681(10) 0.02287(10) 0.00106(8) 0.00115(8) 0.00100(7) Rh3 0.01900(10) 0.01595(10) 0.02352(10) -0.00081(8) -0.00210(8) 0.00064(8) Rh4 0.02280(11) 0.01660(10) 0.02060(10) 0.00004(8) 0.00142(8) -0.00039(8) Si1 0.0352(5) 0.0340(5) 0.0325(4) -0.0035(4) -0.0123(4) -0.0042(4) Si2 0.0305(4) 0.0258(4) 0.0240(4) -0.0032(3) -0.0004(3) 0.0078(3) Si3 0.0281(4) 0.0270(4) 0.0285(4) 0.0024(3) -0.0033(3) 0.0034(3) Si4 0.0219(4) 0.0215(4) 0.0327(4) -0.0018(3) 0.0041(3) 0.0016(3) O1 0.0408(14) 0.0278(12) 0.0529(15) 0.0067(11) 0.0159(11) -0.0033(10) O2 0.0348(14) 0.092(2) 0.0393(14) -0.0117(15) -0.0040(11) -0.0203(15) O3 0.078(2) 0.081(2) 0.0458(16) -0.0189(16) 0.0333(16) -0.0140(18) O4 0.0351(12) 0.0317(12) 0.0259(10) 0.0024(9) 0.0028(9) 0.0059(9) O5 0.0249(10) 0.0204(10) 0.0386(12) 0.0042(9) 0.0061(9) -0.0014(8) O6 0.0371(12) 0.0209(11) 0.0359(11) -0.0033(9) -0.0027(10) -0.0050(9) C1 0.0245(14) 0.0203(14) 0.0277(14) -0.0020(11) -0.0088(11) 0.0016(11) C2 0.0185(13) 0.0198(14) 0.0311(14) 0.0006(11) -0.0027(11) 0.0014(11) C3 0.0205(13) 0.0222(14) 0.0277(14) 0.0010(11) 0.0028(11) 0.0059(11) C4 0.0235(14) 0.0192(13) 0.0243(13) -0.0004(11) -0.0029(11) 0.0069(11) C5 0.0286(15) 0.0140(13) 0.0262(13) -0.0021(11) -0.0062(11) 0.0031(11) C6 0.0249(14) 0.0139(13) 0.0305(14) 0.0047(11) -0.0017(11) -0.0005(11) C7 0.0291(15) 0.0189(14) 0.0266(14) 0.0065(11) 0.0016(12) 0.0027(11) C8 0.0310(15) 0.0223(14) 0.0209(13) -0.0002(11) -0.0059(11) 0.0027(12) C9 0.076(3) 0.069(3) 0.082(3) -0.027(3) -0.060(3) 0.024(3) C10 0.075(3) 0.071(3) 0.047(2) -0.004(2) -0.010(2) -0.047(3) C11 0.056(3) 0.051(3) 0.0327(18) -0.0127(18) -0.0099(18) -0.008(2) C12 0.045(2) 0.053(3) 0.0302(18) -0.0112(17) -0.0041(16) 0.0033(19) C13 0.048(2) 0.042(2) 0.038(2) -0.0054(18) 0.0011(18) 0.0211(19) C14 0.057(3) 0.040(2) 0.0305(17) 0.0044(16) 0.0098(17) 0.0075(19) C15 0.0251(14) 0.0212(14) 0.0301(14) 0.0028(12) 0.0008(11) 0.0046(11) C16 0.0161(13) 0.0209(14) 0.0332(15) 0.0029(12) 0.0018(11) 0.0018(10) C17 0.0172(12) 0.0196(13) 0.0279(13) 0.0036(11) 0.0024(10) 0.0014(10) C18 0.0230(14) 0.0202(14) 0.0299(14) 0.0017(11) 0.0015(11) 0.0032(11) C19 0.0275(15) 0.0178(14) 0.0338(15) 0.0004(12) 0.0032(12) 0.0013(11) C20 0.0189(13) 0.0153(13) 0.0408(16) 0.0062(12) 0.0037(12) 0.0005(10) C21 0.0240(14) 0.0195(14) 0.0368(16) 0.0085(12) 0.0104(12) 0.0022(11) C22 0.0310(16) 0.0234(15) 0.0307(15) 0.0068(12) 0.0045(12) 0.0042(12) C23 0.054(3) 0.048(3) 0.040(2) -0.0122(19) 0.0016(19) -0.003(2) C24 0.0261(17) 0.042(2) 0.045(2) 0.0034(17) -0.0034(15) -0.0011(15) C25 0.050(2) 0.037(2) 0.051(2) 0.0105(19) -0.014(2) 0.0094(18) C26 0.0334(19) 0.0294(18) 0.058(2) -0.0112(17) 0.0098(18) -0.0019(14) C27 0.0281(17) 0.0340(19) 0.046(2) -0.0051(16) -0.0008(15) 0.0060(14) C28 0.0350(19) 0.045(2) 0.0380(18) 0.0044(16) 0.0079(16) 0.0006(16) C29 0.0230(14) 0.0245(15) 0.0300(14) -0.0011(12) 0.0043(11) 0.0032(11) C30 0.0275(15) 0.0353(18) 0.0278(14) -0.0030(13) 0.0018(12) -0.0037(13) C31 0.0379(18) 0.0345(18) 0.0309(16) -0.0035(14) 0.0059(14) -0.0062(14) C32 0.0274(15) 0.0184(14) 0.0291(14) 0.0025(11) 0.0022(12) 0.0048(11) C33 0.0234(14) 0.0168(13) 0.0300(14) 0.0034(11) 0.0008(11) 0.0030(11) C34 0.0290(15) 0.0200(14) 0.0286(14) 0.0030(12) 0.0011(12) 0.0012(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C21 2.172(3) . ? Rh1 C20 2.180(3) . ? Rh1 C32 2.191(3) . ? Rh1 C34 2.195(3) . ? Rh1 C16 2.210(3) . ? Rh1 C17 2.212(3) . ? Rh1 C33 2.303(3) . ? Rh1 Rh2 2.6511(3) . ? Rh1 Rh3 2.8191(3) . ? Rh1 Rh4 2.8340(3) . ? Rh2 C29 1.891(3) . ? Rh2 C32 2.174(3) . ? Rh2 C34 2.184(3) . ? Rh2 C2 2.213(3) . ? Rh2 C3 2.244(3) . ? Rh2 Rh3 2.7133(3) . ? Rh2 Rh4 2.7330(3) . ? Rh3 C30 1.902(3) . ? Rh3 C32 2.058(3) . ? Rh3 C33 2.059(3) . ? Rh3 C5 2.208(3) . ? Rh3 C6 2.389(3) . ? Rh3 C4 2.553(3) . ? Rh3 Rh4 2.7564(3) . ? Rh4 C31 1.911(3) . ? Rh4 C33 2.040(3) . ? Rh4 C34 2.050(3) . ? Rh4 C8 2.227(3) . ? Rh4 C7 2.321(3) . ? Si1 C10 1.857(5) . ? Si1 C11 1.857(4) . ? Si1 C9 1.871(5) . ? Si1 C1 1.910(3) . ? Si2 C13 1.861(4) . ? Si2 C14 1.861(4) . ? Si2 C12 1.867(4) . ? Si2 C4 1.909(3) . ? Si3 C25 1.858(4) . ? Si3 C24 1.861(4) . ? Si3 C23 1.868(4) . ? Si3 C15 1.891(3) . ? Si4 C27 1.861(4) . ? Si4 C28 1.863(4) . ? Si4 C26 1.863(4) . ? Si4 C18 1.878(3) . ? O1 C29 1.139(4) . ? O2 C30 1.136(4) . ? O3 C31 1.131(4) . ? O4 C32 1.175(4) . ? O5 C33 1.181(3) . ? O6 C34 1.170(4) . ? C1 C8 1.411(4) . ? C1 C2 1.434(4) . ? C2 C3 1.427(4) . ? C2 H2 0.92(3) . ? C3 C4 1.435(4) . ? C3 H3 0.95(3) . ? C4 C5 1.413(4) . ? C5 C6 1.425(4) . ? C5 H5 0.89(3) . ? C6 C7 1.417(4) . ? C6 H6 0.86(3) . ? C7 C8 1.434(4) . ? C7 H7 0.91(4) . ? C8 H8 0.90(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.91(6) . ? C10 H10B 1.00(6) . ? C10 H10C 0.93(5) . ? C11 H11A 0.90(6) . ? C11 H11B 0.93(5) . ? C11 H11C 0.97(5) . ? C12 H12A 0.92(4) . ? C12 H12B 0.95(5) . ? C12 H12C 0.87(5) . ? C13 H13A 0.81(5) . ? C13 H13B 0.90(5) . ? C13 H13C 0.95(5) . ? C14 H14A 0.94(4) . ? C14 H14B 0.92(5) . ? C14 H14C 0.87(5) . ? C15 C22 1.335(4) . ? C15 C16 1.490(4) . ? C16 C17 1.409(4) . ? C16 H16 0.91(4) . ? C17 C18 1.498(4) . ? C17 H17 0.95(3) . ? C18 C19 1.332(4) . ? C19 C20 1.490(4) . ? C19 H19 0.93(4) . ? C20 C21 1.399(5) . ? C20 H20 0.95(3) . ? C21 C22 1.499(4) . ? C21 H21 0.92(4) . ? C22 H22 0.91(4) . ? C23 H23A 0.91(5) . ? C23 H23B 0.96(5) . ? C23 H23C 0.97(5) . ? C24 H24A 0.94(4) . ? C24 H24B 0.89(5) . ? C24 H24C 0.91(6) . ? C25 H25A 0.85(5) . ? C25 H25B 0.92(5) . ? C25 H25C 0.97(5) . ? C26 H26A 0.90(5) . ? C26 H26B 0.91(5) . ? C26 H26C 0.88(5) . ? C27 H27A 0.94(4) . ? C27 H27B 0.93(5) . ? C27 H27C 0.91(5) . ? C28 H28A 0.97(5) . ? C28 H28B 0.91(4) . ? C28 H28C 0.95(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C21 Rh1 C20 37.51(12) . . ? C21 Rh1 C32 82.23(11) . . ? C20 Rh1 C32 112.17(11) . . ? C21 Rh1 C34 111.85(11) . . ? C20 Rh1 C34 82.26(11) . . ? C32 Rh1 C34 104.87(11) . . ? C21 Rh1 C16 79.43(11) . . ? C20 Rh1 C16 92.04(11) . . ? C32 Rh1 C16 106.94(11) . . ? C34 Rh1 C16 147.43(11) . . ? C21 Rh1 C17 90.30(11) . . ? C20 Rh1 C17 79.32(11) . . ? C32 Rh1 C17 144.01(11) . . ? C34 Rh1 C17 110.55(11) . . ? C16 Rh1 C17 37.16(11) . . ? C21 Rh1 C33 157.64(11) . . ? C20 Rh1 C33 156.04(11) . . ? C32 Rh1 C33 91.75(11) . . ? C34 Rh1 C33 90.50(11) . . ? C16 Rh1 C33 81.82(10) . . ? C17 Rh1 C33 81.97(10) . . ? C21 Rh1 Rh2 101.62(8) . . ? C20 Rh1 Rh2 101.97(8) . . ? C32 Rh1 Rh2 52.32(8) . . ? C34 Rh1 Rh2 52.56(8) . . ? C16 Rh1 Rh2 158.20(8) . . ? C17 Rh1 Rh2 162.03(8) . . ? C33 Rh1 Rh2 91.36(7) . . ? C21 Rh1 Rh3 127.45(8) . . ? C20 Rh1 Rh3 156.86(8) . . ? C32 Rh1 Rh3 46.44(8) . . ? C34 Rh1 Rh3 94.39(8) . . ? C16 Rh1 Rh3 102.43(8) . . ? C17 Rh1 Rh3 122.83(7) . . ? C33 Rh1 Rh3 46.06(7) . . ? Rh2 Rh1 Rh3 59.377(8) . . ? C21 Rh1 Rh4 156.26(8) . . ? C20 Rh1 Rh4 126.86(8) . . ? C32 Rh1 Rh4 94.88(8) . . ? C34 Rh1 Rh4 45.97(8) . . ? C16 Rh1 Rh4 123.57(8) . . ? C17 Rh1 Rh4 105.00(7) . . ? C33 Rh1 Rh4 45.35(7) . . ? Rh2 Rh1 Rh4 59.658(8) . . ? Rh3 Rh1 Rh4 58.363(7) . . ? C29 Rh2 C32 101.45(12) . . ? C29 Rh2 C34 97.39(12) . . ? C32 Rh2 C34 105.83(11) . . ? C29 Rh2 C2 100.64(12) . . ? C32 Rh2 C2 137.62(11) . . ? C34 Rh2 C2 106.61(11) . . ? C29 Rh2 C3 104.07(12) . . ? C32 Rh2 C3 101.89(11) . . ? C34 Rh2 C3 140.53(11) . . ? C2 Rh2 C3 37.33(11) . . ? C29 Rh2 Rh1 106.23(9) . . ? C32 Rh2 Rh1 52.89(8) . . ? C34 Rh2 Rh1 52.94(8) . . ? C2 Rh2 Rh1 147.76(8) . . ? C3 Rh2 Rh1 143.78(8) . . ? C29 Rh2 Rh3 149.04(9) . . ? C32 Rh2 Rh3 48.26(8) . . ? C34 Rh2 Rh3 97.67(8) . . ? C2 Rh2 Rh3 100.72(8) . . ? C3 Rh2 Rh3 80.42(8) . . ? Rh1 Rh2 Rh3 63.395(8) . . ? C29 Rh2 Rh4 143.78(9) . . ? C32 Rh2 Rh4 98.19(8) . . ? C34 Rh2 Rh4 47.68(8) . . ? C2 Rh2 Rh4 84.29(8) . . ? C3 Rh2 Rh4 101.22(8) . . ? Rh1 Rh2 Rh4 63.499(8) . . ? Rh3 Rh2 Rh4 60.808(8) . . ? C30 Rh3 C32 97.27(13) . . ? C30 Rh3 C33 96.83(12) . . ? C32 Rh3 C33 103.21(11) . . ? C30 Rh3 C5 99.40(13) . . ? C32 Rh3 C5 123.25(11) . . ? C33 Rh3 C5 127.73(11) . . ? C30 Rh3 C6 106.27(13) . . ? C32 Rh3 C6 150.28(11) . . ? C33 Rh3 C6 91.91(11) . . ? C5 Rh3 C6 35.83(10) . . ? C30 Rh3 C4 112.79(12) . . ? C32 Rh3 C4 90.31(10) . . ? C33 Rh3 C4 145.67(10) . . ? C5 Rh3 C4 33.55(10) . . ? C6 Rh3 C4 64.13(10) . . ? C30 Rh3 Rh2 148.96(10) . . ? C32 Rh3 Rh2 52.04(9) . . ? C33 Rh3 Rh2 95.24(8) . . ? C5 Rh3 Rh2 95.54(8) . . ? C6 Rh3 Rh2 101.78(7) . . ? C4 Rh3 Rh2 68.36(7) . . ? C30 Rh3 Rh4 142.92(9) . . ? C32 Rh3 Rh4 100.45(8) . . ? C33 Rh3 Rh4 47.46(8) . . ? C5 Rh3 Rh4 97.66(8) . . ? C6 Rh3 Rh4 71.19(7) . . ? C4 Rh3 Rh4 99.47(6) . . ? Rh2 Rh3 Rh4 59.949(8) . . ? C30 Rh3 Rh1 109.55(10) . . ? C32 Rh3 Rh1 50.49(8) . . ? C33 Rh3 Rh1 53.63(8) . . ? C5 Rh3 Rh1 150.80(8) . . ? C6 Rh3 Rh1 132.18(7) . . ? C4 Rh3 Rh1 124.95(7) . . ? Rh2 Rh3 Rh1 57.228(7) . . ? Rh4 Rh3 Rh1 61.088(8) . . ? C31 Rh4 C33 98.82(13) . . ? C31 Rh4 C34 98.60(13) . . ? C33 Rh4 C34 102.75(12) . . ? C31 Rh4 C8 97.67(13) . . ? C33 Rh4 C8 132.95(11) . . ? C34 Rh4 C8 117.82(12) . . ? C31 Rh4 C7 101.99(13) . . ? C33 Rh4 C7 96.64(11) . . ? C34 Rh4 C7 149.07(11) . . ? C8 Rh4 C7 36.68(11) . . ? C31 Rh4 Rh2 149.80(10) . . ? C33 Rh4 Rh2 95.10(8) . . ? C34 Rh4 Rh2 51.99(8) . . ? C8 Rh4 Rh2 92.12(8) . . ? C7 Rh4 Rh2 102.86(7) . . ? C31 Rh4 Rh3 145.02(10) . . ? C33 Rh4 Rh3 48.04(8) . . ? C34 Rh4 Rh3 99.76(8) . . ? C8 Rh4 Rh3 99.67(8) . . ? C7 Rh4 Rh3 75.74(7) . . ? Rh2 Rh4 Rh3 59.243(8) . . ? C31 Rh4 Rh1 112.63(11) . . ? C33 Rh4 Rh1 53.43(8) . . ? C34 Rh4 Rh1 50.35(9) . . ? C8 Rh4 Rh1 148.25(8) . . ? C7 Rh4 Rh1 136.27(8) . . ? Rh2 Rh4 Rh1 56.844(7) . . ? Rh3 Rh4 Rh1 60.549(8) . . ? C10 Si1 C11 107.4(3) . . ? C10 Si1 C9 111.9(3) . . ? C11 Si1 C9 110.3(2) . . ? C10 Si1 C1 110.59(18) . . ? C11 Si1 C1 110.95(17) . . ? C9 Si1 C1 105.74(17) . . ? C13 Si2 C14 110.4(2) . . ? C13 Si2 C12 109.4(2) . . ? C14 Si2 C12 109.3(2) . . ? C13 Si2 C4 106.08(16) . . ? C14 Si2 C4 110.93(16) . . ? C12 Si2 C4 110.76(16) . . ? C25 Si3 C24 111.1(2) . . ? C25 Si3 C23 110.5(2) . . ? C24 Si3 C23 107.4(2) . . ? C25 Si3 C15 109.98(18) . . ? C24 Si3 C15 110.56(16) . . ? C23 Si3 C15 107.20(18) . . ? C27 Si4 C28 110.15(19) . . ? C27 Si4 C26 110.14(19) . . ? C28 Si4 C26 110.9(2) . . ? C27 Si4 C18 108.80(15) . . ? C28 Si4 C18 107.39(16) . . ? C26 Si4 C18 109.37(16) . . ? C8 C1 C2 132.5(3) . . ? C8 C1 Si1 112.6(2) . . ? C2 C1 Si1 114.3(2) . . ? C3 C2 C1 136.4(3) . . ? C3 C2 Rh2 72.51(16) . . ? C1 C2 Rh2 101.53(19) . . ? C3 C2 H2 110.4(19) . . ? C1 C2 H2 112.2(19) . . ? Rh2 C2 H2 109.1(19) . . ? C2 C3 C4 136.2(3) . . ? C2 C3 Rh2 70.16(16) . . ? C4 C3 Rh2 105.08(18) . . ? C2 C3 H3 110.8(19) . . ? C4 C3 H3 112.0(19) . . ? Rh2 C3 H3 107.2(19) . . ? C5 C4 C3 131.9(3) . . ? C5 C4 Si2 114.0(2) . . ? C3 C4 Si2 113.2(2) . . ? C5 C4 Rh3 59.69(15) . . ? C3 C4 Rh3 104.15(18) . . ? Si2 C4 Rh3 118.50(13) . . ? C4 C5 C6 135.6(3) . . ? C4 C5 Rh3 86.76(17) . . ? C6 C5 Rh3 79.02(17) . . ? C4 C5 H5 114(2) . . ? C6 C5 H5 111(2) . . ? Rh3 C5 H5 107(2) . . ? C7 C6 C5 135.5(3) . . ? C7 C6 Rh3 108.26(19) . . ? C5 C6 Rh3 65.14(15) . . ? C7 C6 H6 111(2) . . ? C5 C6 H6 113(2) . . ? Rh3 C6 H6 108(2) . . ? C6 C7 C8 134.1(3) . . ? C6 C7 Rh4 104.68(19) . . ? C8 C7 Rh4 68.12(16) . . ? C6 C7 H7 111(2) . . ? C8 C7 H7 114(2) . . ? Rh4 C7 H7 106(2) . . ? C1 C8 C7 135.6(3) . . ? C1 C8 Rh4 91.14(18) . . ? C7 C8 Rh4 75.20(17) . . ? C1 C8 H8 114(2) . . ? C7 C8 H8 110(2) . . ? Rh4 C8 H8 108(2) . . ? Si1 C9 H9A 109.5 . . ? Si1 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? Si1 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? Si1 C10 H10A 111(3) . . ? Si1 C10 H10B 112(3) . . ? H10A C10 H10B 111(4) . . ? Si1 C10 H10C 114(3) . . ? H10A C10 H10C 103(5) . . ? H10B C10 H10C 106(4) . . ? Si1 C11 H11A 111(4) . . ? Si1 C11 H11B 109(3) . . ? H11A C11 H11B 105(4) . . ? Si1 C11 H11C 109(3) . . ? H11A C11 H11C 111(5) . . ? H11B C11 H11C 113(4) . . ? Si2 C12 H12A 106(3) . . ? Si2 C12 H12B 112(3) . . ? H12A C12 H12B 107(4) . . ? Si2 C12 H12C 111(3) . . ? H12A C12 H12C 110(4) . . ? H12B C12 H12C 111(4) . . ? Si2 C13 H13A 109(4) . . ? Si2 C13 H13B 109(3) . . ? H13A C13 H13B 113(4) . . ? Si2 C13 H13C 112(3) . . ? H13A C13 H13C 104(4) . . ? H13B C13 H13C 110(4) . . ? Si2 C14 H14A 111(3) . . ? Si2 C14 H14B 114(3) . . ? H14A C14 H14B 104(4) . . ? Si2 C14 H14C 113(3) . . ? H14A C14 H14C 108(4) . . ? H14B C14 H14C 106(4) . . ? C22 C15 C16 117.4(3) . . ? C22 C15 Si3 122.6(2) . . ? C16 C15 Si3 119.7(2) . . ? C17 C16 C15 122.9(3) . . ? C17 C16 Rh1 71.51(16) . . ? C15 C16 Rh1 109.92(19) . . ? C17 C16 H16 117(2) . . ? C15 C16 H16 117(2) . . ? Rh1 C16 H16 107(2) . . ? C16 C17 C18 123.8(3) . . ? C16 C17 Rh1 71.34(16) . . ? C18 C17 Rh1 110.03(18) . . ? C16 C17 H17 115.4(19) . . ? C18 C17 H17 117.0(19) . . ? Rh1 C17 H17 107.1(19) . . ? C19 C18 C17 117.5(3) . . ? C19 C18 Si4 124.0(2) . . ? C17 C18 Si4 118.4(2) . . ? C18 C19 C20 121.4(3) . . ? C18 C19 H19 122(2) . . ? C20 C19 H19 116(2) . . ? C21 C20 C19 122.0(3) . . ? C21 C20 Rh1 70.92(17) . . ? C19 C20 Rh1 109.21(19) . . ? C21 C20 H20 117.0(19) . . ? C19 C20 H20 117(2) . . ? Rh1 C20 H20 109(2) . . ? C20 C21 C22 123.8(3) . . ? C20 C21 Rh1 71.56(17) . . ? C22 C21 Rh1 109.22(19) . . ? C20 C21 H21 116(2) . . ? C22 C21 H21 115(2) . . ? Rh1 C21 H21 110(2) . . ? C15 C22 C21 121.3(3) . . ? C15 C22 H22 122(2) . . ? C21 C22 H22 116(2) . . ? Si3 C23 H23A 108(3) . . ? Si3 C23 H23B 108(3) . . ? H23A C23 H23B 106(4) . . ? Si3 C23 H23C 112(3) . . ? H23A C23 H23C 113(4) . . ? H23B C23 H23C 109(4) . . ? Si3 C24 H24A 110(3) . . ? Si3 C24 H24B 112(3) . . ? H24A C24 H24B 108(4) . . ? Si3 C24 H24C 113(3) . . ? H24A C24 H24C 109(4) . . ? H24B C24 H24C 104(4) . . ? Si3 C25 H25A 110(3) . . ? Si3 C25 H25B 109(3) . . ? H25A C25 H25B 107(4) . . ? Si3 C25 H25C 115(3) . . ? H25A C25 H25C 107(4) . . ? H25B C25 H25C 107(4) . . ? Si4 C26 H26A 112(3) . . ? Si4 C26 H26B 110(3) . . ? H26A C26 H26B 109(4) . . ? Si4 C26 H26C 111(3) . . ? H26A C26 H26C 104(4) . . ? H26B C26 H26C 110(4) . . ? Si4 C27 H27A 111(3) . . ? Si4 C27 H27B 113(3) . . ? H27A C27 H27B 103(4) . . ? Si4 C27 H27C 111(3) . . ? H27A C27 H27C 111(4) . . ? H27B C27 H27C 108(4) . . ? Si4 C28 H28A 109(3) . . ? Si4 C28 H28B 114(3) . . ? H28A C28 H28B 107(4) . . ? Si4 C28 H28C 111(3) . . ? H28A C28 H28C 108(4) . . ? H28B C28 H28C 108(4) . . ? O1 C29 Rh2 173.0(3) . . ? O2 C30 Rh3 172.9(3) . . ? O3 C31 Rh4 175.6(4) . . ? O4 C32 Rh3 133.9(2) . . ? O4 C32 Rh2 130.4(2) . . ? Rh3 C32 Rh2 79.70(10) . . ? O4 C32 Rh1 132.8(2) . . ? Rh3 C32 Rh1 83.07(10) . . ? Rh2 C32 Rh1 74.79(10) . . ? O5 C33 Rh4 132.1(2) . . ? O5 C33 Rh3 131.8(2) . . ? Rh4 C33 Rh3 84.50(11) . . ? O5 C33 Rh1 128.0(2) . . ? Rh4 C33 Rh1 81.22(10) . . ? Rh3 C33 Rh1 80.31(10) . . ? O6 C34 Rh4 133.2(2) . . ? O6 C34 Rh2 128.9(2) . . ? Rh4 C34 Rh2 80.33(10) . . ? O6 C34 Rh1 134.1(2) . . ? Rh4 C34 Rh1 83.68(11) . . ? Rh2 C34 Rh1 74.50(10) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 28.30 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.920 _refine_diff_density_min -0.491 _refine_diff_density_rms 0.104 #=================================================== data_rued16 _database_code_CSD 166162 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H16 O6 Rh4' _chemical_formula_sum 'C20 H16 O6 Rh4' _chemical_formula_weight 763.97 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.195(10) _cell_length_b 11.249(13) _cell_length_c 18.16(2) _cell_angle_alpha 81.40(9) _cell_angle_beta 85.42(9) _cell_angle_gamma 81.04(9) _cell_volume 2031(4) _cell_formula_units_Z 4 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 13.3 _exptl_crystal_description irregular _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.499 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 3.229 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.550 _exptl_absorpt_correction_T_max 0.940 _exptl_special_details ; ? ; _diffrn_ambient_temperature 203(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens-Stoe AED2' _diffrn_measurement_method omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 3 _diffrn_reflns_number 4822 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1326 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 23.00 _reflns_number_total 4822 _reflns_number_gt 3031 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DIF4 Stoe' _computing_cell_refinement 'DIF4 Stoe' _computing_data_reduction 'REDU4 Stoe' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (C.K.Johnson, 1965)' _computing_publication_material 'SHELXL97 (G.Sheldrixk, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4822 _refine_ls_number_parameters 545 _refine_ls_number_restraints 42 _refine_ls_R_factor_all 0.1361 _refine_ls_R_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.1628 _refine_ls_wR_factor_gt 0.1416 _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_restrained_S_all 0.990 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.17123(16) 0.70924(13) 0.85753(8) 0.0259(5) Uani 1 1 d . . . Rh2 Rh 0.20825(16) 0.80002(13) 0.98244(8) 0.0278(5) Uani 1 1 d . . . Rh3 Rh 0.41977(16) 0.70672(13) 0.89726(9) 0.0280(5) Uani 1 1 d . . . Rh4 Rh 0.27485(16) 0.92700(13) 0.84613(9) 0.0288(5) Uani 1 1 d . . . Rh5 Rh 0.19167(16) 0.68246(13) 0.36242(8) 0.0267(5) Uani 1 1 d . . . Rh6 Rh 0.29333(16) 0.71445(13) 0.48856(8) 0.0283(5) Uani 1 1 d . . . Rh7 Rh 0.19388(17) 0.91744(13) 0.39545(9) 0.0311(5) Uani 1 1 d . . . Rh8 Rh 0.42195(16) 0.77352(13) 0.35230(8) 0.0283(5) Uani 1 1 d . . . O1 O -0.0195(16) 0.7889(12) 1.0980(9) 0.057(5) Uani 1 1 d . . . O2 O 0.5753(18) 0.4719(14) 0.8563(9) 0.073(6) Uani 1 1 d . . . O3 O 0.1761(15) 1.1117(15) 0.7188(9) 0.057(5) Uani 1 1 d . . . O4 O 0.2600(13) 0.5241(12) 0.9929(7) 0.034(4) Uani 1 1 d . . . O5 O 0.3880(14) 0.7653(12) 0.7336(7) 0.038(4) Uani 1 1 d . . . O6 O -0.0186(15) 0.9381(12) 0.8931(7) 0.040(4) Uani 1 1 d . . . O7 O 0.2485(16) 0.5066(14) 0.6083(8) 0.054(4) Uani 1 1 d . . . O8 O -0.0463(19) 1.0920(16) 0.3432(9) 0.080(7) Uani 1 1 d . . . O9 O 0.5970(18) 0.6915(14) 0.2194(9) 0.069(6) Uani 1 1 d . . . O10 O -0.0049(15) 0.7756(12) 0.4891(8) 0.047(4) Uani 1 1 d . . . O11 O 0.2364(13) 0.8903(13) 0.2327(7) 0.040(4) Uani 1 1 d . . . O12 O 0.4365(14) 0.5035(12) 0.4092(7) 0.036(4) Uani 1 1 d . . . C1 C 0.310(2) 0.9178(19) 1.0370(11) 0.042(6) Uani 1 1 d . . . H1 H 0.2515 0.9301 1.0789 0.04(2) Uiso 1 1 calc R . . C2 C 0.391(2) 0.8075(17) 1.0486(11) 0.033(6) Uani 1 1 d . . . H2 H 0.3656 0.7573 1.0919 0.04(2) Uiso 1 1 calc R . . C3 C 0.501(2) 0.7555(18) 1.0095(11) 0.035(5) Uani 1 1 d U . . H3 H 0.5394 0.6814 1.0358 0.04(2) Uiso 1 1 calc R . . C4 C 0.572(2) 0.7829(19) 0.9417(12) 0.042(6) Uani 1 1 d . . . H4 H 0.6476 0.7256 0.9333 0.04(2) Uiso 1 1 calc R . . C5 C 0.552(2) 0.881(3) 0.8832(13) 0.054(8) Uani 1 1 d . . . H5 H 0.6119 0.8690 0.8422 0.04(2) Uiso 1 1 calc R . . C6 C 0.464(3) 0.994(2) 0.8692(11) 0.050(7) Uani 1 1 d . . . H6 H 0.4827 1.0401 0.8230 0.04(2) Uiso 1 1 calc R . . C7 C 0.358(2) 1.0480(18) 0.9106(11) 0.036(5) Uani 1 1 d U . . H7 H 0.3216 1.1247 0.8868 0.04(2) Uiso 1 1 calc R . . C8 C 0.289(2) 1.0156(17) 0.9810(10) 0.033(6) Uani 1 1 d . . . H8 H 0.2154 1.0729 0.9914 0.04(2) Uiso 1 1 calc R . . C9 C -0.017(2) 0.6385(19) 0.8772(13) 0.051(7) Uani 1 1 d . . . H9 H -0.0441 0.6801 0.9184 0.032(19) Uiso 1 1 calc R . . C10 C -0.004(2) 0.7062(19) 0.8053(11) 0.041(6) Uani 1 1 d . . . H10 H -0.0613 0.7777 0.7894 0.032(19) Uiso 1 1 calc R . . C11 C 0.101(2) 0.6579(16) 0.7608(10) 0.039(6) Uani 1 1 d . . . H11 H 0.1162 0.6920 0.7110 0.032(19) Uiso 1 1 calc R . . C12 C 0.186(2) 0.5525(18) 0.7946(10) 0.034(6) Uani 1 1 d . . . H12 H 0.2781 0.5470 0.7839 0.032(19) Uiso 1 1 calc R . . C13 C 0.1348(19) 0.4542(16) 0.8443(10) 0.025(5) Uani 1 1 d U . . H13A H 0.2034 0.4143 0.8783 0.023(17) Uiso 1 1 calc R . . H13B H 0.1147 0.3938 0.8148 0.023(17) Uiso 1 1 calc R . . C14 C 0.010(2) 0.4996(17) 0.8895(12) 0.039(6) Uani 1 1 d . . . H14A H 0.0214 0.4706 0.9426 0.023(17) Uiso 1 1 calc R . . H14B H -0.0658 0.4668 0.8746 0.023(17) Uiso 1 1 calc R . . C15 C 0.071(2) 0.7903(17) 1.0565(11) 0.029(5) Uani 1 1 d . . . C16 C 0.527(2) 0.565(2) 0.8715(11) 0.038(5) Uani 1 1 d U . . C17 C 0.211(2) 1.0428(19) 0.7675(11) 0.040(6) Uani 1 1 d . . . C18 C 0.261(2) 0.621(2) 0.9564(12) 0.039(6) Uani 1 1 d . . . C19 C 0.340(2) 0.7790(19) 0.7917(12) 0.046(7) Uani 1 1 d . . . C20 C 0.093(2) 0.8876(18) 0.8940(10) 0.035(6) Uani 1 1 d . . . C21 C 0.446(2) 0.7861(19) 0.5383(12) 0.040(6) Uani 1 1 d . . . H21 H 0.4620 0.7256 0.5796 0.036(19) Uiso 1 1 calc R . . C22 C 0.327(2) 0.8687(18) 0.5521(11) 0.043(7) Uani 1 1 d . . . H22 H 0.2831 0.8491 0.5989 0.036(19) Uiso 1 1 calc R . . C23 C 0.261(2) 0.9759(16) 0.5079(10) 0.028(5) Uani 1 1 d U . . H23 H 0.1765 1.0028 0.5287 0.036(19) Uiso 1 1 calc R . . C24 C 0.293(2) 1.0493(18) 0.4419(11) 0.041(6) Uani 1 1 d . . . H24 H 0.2395 1.1254 0.4347 0.036(19) Uiso 1 1 calc R . . C25 C 0.394(2) 1.0296(18) 0.3828(12) 0.038(6) Uani 1 1 d . . . H25 H 0.3816 1.0912 0.3418 0.036(19) Uiso 1 1 calc R . . C26 C 0.507(2) 0.943(2) 0.3696(12) 0.046(7) Uani 1 1 d . . . H26 H 0.5484 0.9587 0.3218 0.036(19) Uiso 1 1 calc R . . C27 C 0.568(2) 0.8419(19) 0.4101(14) 0.055(8) Uani 1 1 d . . . H27 H 0.6476 0.8094 0.3858 0.036(19) Uiso 1 1 calc R . . C28 C 0.542(2) 0.7704(17) 0.4827(11) 0.034(6) Uani 1 1 d . . . H28 H 0.6038 0.6996 0.4928 0.036(19) Uiso 1 1 calc R . . C29 C 0.083(2) 0.523(2) 0.3942(12) 0.051(7) Uani 1 1 d . . . H29 H 0.0813 0.5245 0.4459 0.032(19) Uiso 1 1 calc R . . C30 C 0.010(2) 0.620(2) 0.3480(13) 0.047(7) Uani 1 1 d . . . H30 H -0.0738 0.6590 0.3639 0.032(19) Uiso 1 1 calc R . . C31 C 0.071(3) 0.654(2) 0.2758(11) 0.048(7) Uani 1 1 d . . . H31 H 0.0288 0.7135 0.2401 0.032(19) Uiso 1 1 calc R . . C32 C 0.198(2) 0.5912(18) 0.2622(12) 0.041(6) Uani 1 1 d U . . H32 H 0.2648 0.6345 0.2378 0.032(19) Uiso 1 1 calc R . . C33 C 0.231(2) 0.4579(18) 0.2854(12) 0.048(7) Uani 1 1 d . . . H33A H 0.3279 0.4360 0.2881 0.023(17) Uiso 1 1 calc R . . H33B H 0.2024 0.4143 0.2482 0.023(17) Uiso 1 1 calc R . . C34 C 0.163(2) 0.4200(19) 0.3617(12) 0.046(6) Uani 1 1 d . . . H34A H 0.1045 0.3606 0.3564 0.023(17) Uiso 1 1 calc R . . H34B H 0.2306 0.3801 0.3962 0.023(17) Uiso 1 1 calc R . . C35 C 0.268(2) 0.5863(19) 0.5654(12) 0.037(6) Uani 1 1 d . . . C36 C 0.046(2) 1.029(2) 0.3629(12) 0.045(7) Uani 1 1 d . . . C37 C 0.536(2) 0.7248(18) 0.2692(15) 0.045(6) Uani 1 1 d . . . C38 C 0.102(2) 0.7768(19) 0.4569(11) 0.044(7) Uani 1 1 d . . . C39 C 0.248(2) 0.8466(18) 0.2971(12) 0.034(5) Uani 1 1 d U . . C40 C 0.374(2) 0.5983(18) 0.4056(12) 0.039(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.0274(10) 0.0213(8) 0.0279(9) -0.0047(7) -0.0010(8) 0.0003(8) Rh2 0.0299(10) 0.0261(9) 0.0268(9) -0.0071(7) 0.0029(8) -0.0016(8) Rh3 0.0259(10) 0.0253(9) 0.0304(9) -0.0046(7) -0.0007(8) 0.0035(8) Rh4 0.0314(11) 0.0207(8) 0.0322(9) 0.0002(7) -0.0011(8) -0.0011(8) Rh5 0.0248(10) 0.0296(9) 0.0244(9) -0.0008(7) -0.0023(8) -0.0017(8) Rh6 0.0324(11) 0.0263(9) 0.0237(9) 0.0004(7) -0.0025(8) 0.0006(8) Rh7 0.0328(11) 0.0245(9) 0.0315(9) -0.0006(7) 0.0007(8) 0.0052(8) Rh8 0.0275(10) 0.0264(9) 0.0282(9) -0.0014(7) 0.0032(8) -0.0004(8) O1 0.057(11) 0.036(9) 0.063(11) 0.016(8) 0.023(10) 0.004(8) O2 0.096(15) 0.041(9) 0.073(12) -0.022(9) 0.032(11) 0.013(10) O3 0.043(11) 0.069(11) 0.039(9) 0.028(9) 0.011(8) 0.011(9) O4 0.035(9) 0.025(8) 0.038(8) 0.000(7) 0.011(7) -0.001(7) O5 0.046(10) 0.037(8) 0.029(8) -0.004(7) 0.002(8) -0.002(7) O6 0.042(10) 0.030(8) 0.044(9) 0.001(7) 0.001(8) -0.003(8) O7 0.057(11) 0.055(10) 0.043(10) 0.023(8) -0.010(8) -0.011(9) O8 0.058(13) 0.076(13) 0.072(12) 0.039(10) -0.001(11) 0.043(11) O9 0.082(14) 0.063(11) 0.052(10) -0.025(9) 0.041(10) 0.014(10) O10 0.047(11) 0.034(8) 0.056(10) -0.002(7) 0.007(9) 0.002(8) O11 0.030(9) 0.057(9) 0.030(8) 0.001(7) -0.009(7) 0.000(8) O12 0.048(10) 0.021(8) 0.029(8) 0.003(6) 0.005(7) 0.011(8) C1 0.055(16) 0.046(15) 0.025(12) -0.015(11) 0.007(12) 0.002(13) C2 0.051(15) 0.031(12) 0.024(11) -0.015(9) -0.015(11) -0.006(12) C3 0.036(7) 0.033(7) 0.035(7) -0.005(5) -0.010(5) -0.001(5) C4 0.035(15) 0.042(13) 0.047(14) -0.008(12) -0.009(12) 0.011(12) C5 0.024(14) 0.11(2) 0.048(16) -0.046(17) 0.024(13) -0.042(16) C6 0.08(2) 0.044(14) 0.024(12) 0.009(11) 0.007(13) -0.028(15) C7 0.040(7) 0.031(7) 0.036(7) -0.004(5) -0.007(5) -0.001(5) C8 0.046(15) 0.036(12) 0.014(10) -0.009(10) -0.009(10) 0.010(11) C9 0.037(15) 0.046(14) 0.072(18) -0.030(13) 0.023(13) -0.010(12) C10 0.060(17) 0.036(12) 0.024(12) 0.000(10) -0.006(12) 0.003(12) C11 0.087(19) 0.020(11) 0.011(10) 0.007(9) -0.008(12) -0.025(13) C12 0.031(13) 0.049(14) 0.020(11) -0.003(10) 0.007(10) -0.005(12) C13 0.023(6) 0.025(6) 0.027(6) -0.005(5) -0.005(5) -0.001(5) C14 0.034(14) 0.029(12) 0.055(14) 0.000(10) 0.000(12) -0.015(11) C15 0.017(12) 0.036(12) 0.023(11) 0.011(9) -0.005(11) 0.012(10) C16 0.039(7) 0.041(7) 0.033(7) -0.004(5) 0.004(5) -0.004(5) C17 0.051(16) 0.041(13) 0.019(12) 0.015(11) 0.019(12) -0.008(12) C18 0.034(14) 0.041(14) 0.045(14) -0.013(12) 0.017(12) -0.015(12) C19 0.052(16) 0.046(13) 0.032(13) -0.009(11) 0.031(13) 0.004(12) C20 0.038(16) 0.037(13) 0.022(11) 0.004(10) 0.004(11) 0.008(12) C21 0.041(15) 0.040(13) 0.046(14) -0.015(11) 0.005(13) -0.025(12) C22 0.074(18) 0.038(13) 0.020(11) -0.014(10) 0.014(12) -0.019(13) C23 0.031(7) 0.028(6) 0.026(6) -0.010(5) -0.004(5) -0.003(5) C24 0.061(17) 0.023(11) 0.045(13) -0.017(10) -0.006(13) -0.009(12) C25 0.033(14) 0.028(12) 0.051(14) 0.005(11) -0.003(12) -0.010(11) C26 0.053(17) 0.047(15) 0.037(13) -0.008(12) 0.029(13) -0.025(14) C27 0.049(17) 0.030(13) 0.09(2) -0.031(14) 0.031(16) -0.013(13) C28 0.035(14) 0.022(11) 0.037(13) 0.004(10) -0.004(12) 0.011(10) C29 0.052(16) 0.056(15) 0.032(13) 0.026(12) 0.000(13) -0.004(14) C30 0.022(13) 0.061(16) 0.058(16) -0.014(13) 0.005(12) -0.006(12) C31 0.09(2) 0.045(14) 0.019(12) -0.003(10) -0.016(13) -0.041(15) C32 0.040(7) 0.039(7) 0.044(7) 0.000(5) -0.002(5) -0.013(5) C33 0.049(16) 0.043(14) 0.067(16) -0.036(12) -0.009(13) -0.023(13) C34 0.041(15) 0.038(13) 0.053(15) 0.011(11) -0.020(13) 0.010(12) C35 0.024(13) 0.042(13) 0.035(13) 0.020(12) -0.002(11) 0.005(11) C36 0.018(14) 0.071(17) 0.035(13) 0.008(12) -0.012(11) 0.017(13) C37 0.022(13) 0.025(12) 0.082(19) 0.003(12) -0.016(13) 0.014(11) C38 0.042(16) 0.057(15) 0.021(11) 0.005(10) 0.021(12) 0.007(12) C39 0.031(7) 0.037(6) 0.033(6) -0.003(5) 0.004(5) -0.003(5) C40 0.035(14) 0.022(12) 0.055(14) 0.004(11) 0.018(12) -0.006(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C10 2.09(2) . ? Rh1 C18 2.12(2) . ? Rh1 C11 2.14(2) . ? Rh1 C9 2.18(2) . ? Rh1 C19 2.19(2) . ? Rh1 C20 2.22(2) . ? Rh1 C12 2.221(19) . ? Rh1 Rh3 2.684(4) . ? Rh1 Rh2 2.698(4) . ? Rh1 Rh4 2.789(4) . ? Rh2 C15 1.869(19) . ? Rh2 C20 2.10(2) . ? Rh2 C18 2.11(2) . ? Rh2 C1 2.19(2) . ? Rh2 C2 2.31(2) . ? Rh2 Rh3 2.719(4) . ? Rh2 Rh4 2.758(4) . ? Rh3 C16 1.89(2) . ? Rh3 C19 2.14(2) . ? Rh3 C18 2.14(2) . ? Rh3 C4 2.15(2) . ? Rh3 C3 2.43(2) . ? Rh3 C5 2.52(2) . ? Rh3 Rh4 2.752(4) . ? Rh4 C17 1.87(2) . ? Rh4 C19 2.06(2) . ? Rh4 C20 2.07(2) . ? Rh4 C7 2.22(2) . ? Rh4 C6 2.27(3) . ? Rh5 C40 2.10(2) . ? Rh5 C30 2.13(2) . ? Rh5 C31 2.16(2) . ? Rh5 C39 2.17(2) . ? Rh5 C32 2.21(2) . ? Rh5 C38 2.214(19) . ? Rh5 C29 2.23(2) . ? Rh5 Rh6 2.682(4) . ? Rh5 Rh8 2.687(4) . ? Rh5 Rh7 2.800(4) . ? Rh6 C35 1.88(2) . ? Rh6 C38 2.06(2) . ? Rh6 C40 2.17(2) . ? Rh6 C21 2.17(2) . ? Rh6 C22 2.30(2) . ? Rh6 Rh7 2.738(4) . ? Rh6 Rh8 2.747(4) . ? Rh7 C36 1.88(2) . ? Rh7 C39 2.06(2) . ? Rh7 C38 2.10(2) . ? Rh7 C24 2.22(2) . ? Rh7 C23 2.417(19) . ? Rh7 C25 2.54(2) . ? Rh7 Rh8 2.749(4) . ? Rh8 C37 1.92(2) . ? Rh8 C39 2.10(2) . ? Rh8 C40 2.173(19) . ? Rh8 C27 2.18(3) . ? Rh8 C26 2.28(2) . ? O1 C15 1.14(2) . ? O2 C16 1.15(2) . ? O3 C17 1.13(2) . ? O4 C18 1.19(2) . ? O5 C19 1.15(2) . ? O6 C20 1.19(2) . ? O7 C35 1.13(2) . ? O8 C36 1.13(2) . ? O9 C37 1.14(2) . ? O10 C38 1.20(2) . ? O11 C39 1.21(2) . ? O12 C40 1.15(2) . ? C1 C2 1.38(3) . ? C1 C8 1.38(3) . ? C2 C3 1.38(3) . ? C3 C4 1.39(3) . ? C4 C5 1.42(3) . ? C5 C6 1.43(3) . ? C6 C7 1.38(3) . ? C7 C8 1.43(3) . ? C9 C10 1.42(3) . ? C9 C14 1.53(3) . ? C10 C11 1.38(3) . ? C11 C12 1.44(3) . ? C12 C13 1.45(3) . ? C13 C14 1.52(2) . ? C21 C28 1.36(3) . ? C21 C22 1.44(3) . ? C22 C23 1.45(3) . ? C23 C24 1.40(3) . ? C24 C25 1.44(3) . ? C25 C26 1.42(3) . ? C26 C27 1.35(3) . ? C27 C28 1.47(3) . ? C29 C30 1.42(3) . ? C29 C34 1.48(3) . ? C30 C31 1.43(3) . ? C31 C32 1.40(3) . ? C32 C33 1.49(3) . ? C33 C34 1.53(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 Rh1 C18 136.7(8) . . ? C10 Rh1 C11 38.0(8) . . ? C18 Rh1 C11 137.4(8) . . ? C10 Rh1 C9 38.7(8) . . ? C18 Rh1 C9 98.3(9) . . ? C11 Rh1 C9 65.9(8) . . ? C10 Rh1 C19 119.4(8) . . ? C18 Rh1 C19 101.9(8) . . ? C11 Rh1 C19 91.3(8) . . ? C9 Rh1 C19 156.8(9) . . ? C10 Rh1 C20 91.8(8) . . ? C18 Rh1 C20 99.2(8) . . ? C11 Rh1 C20 120.6(8) . . ? C9 Rh1 C20 95.0(8) . . ? C19 Rh1 C20 93.1(7) . . ? C10 Rh1 C12 67.6(8) . . ? C18 Rh1 C12 99.9(8) . . ? C11 Rh1 C12 38.6(7) . . ? C9 Rh1 C12 72.7(8) . . ? C19 Rh1 C12 92.4(7) . . ? C20 Rh1 C12 158.6(8) . . ? C10 Rh1 Rh3 168.4(5) . . ? C18 Rh1 Rh3 51.4(6) . . ? C11 Rh1 Rh3 130.8(6) . . ? C9 Rh1 Rh3 149.3(7) . . ? C19 Rh1 Rh3 50.9(7) . . ? C20 Rh1 Rh3 94.9(6) . . ? C12 Rh1 Rh3 104.6(6) . . ? C10 Rh1 Rh2 130.3(5) . . ? C18 Rh1 Rh2 50.3(6) . . ? C11 Rh1 Rh2 168.0(6) . . ? C9 Rh1 Rh2 106.1(6) . . ? C19 Rh1 Rh2 95.7(6) . . ? C20 Rh1 Rh2 49.4(6) . . ? C12 Rh1 Rh2 150.2(5) . . ? Rh3 Rh1 Rh2 60.68(10) . . ? C10 Rh1 Rh4 119.3(6) . . ? C18 Rh1 Rh4 98.0(6) . . ? C11 Rh1 Rh4 119.5(5) . . ? C9 Rh1 Rh4 140.7(5) . . ? C19 Rh1 Rh4 46.9(5) . . ? C20 Rh1 Rh4 47.1(6) . . ? C12 Rh1 Rh4 138.3(5) . . ? Rh3 Rh1 Rh4 60.34(10) . . ? Rh2 Rh1 Rh4 60.31(9) . . ? C15 Rh2 C20 97.8(8) . . ? C15 Rh2 C18 105.1(8) . . ? C20 Rh2 C18 103.3(9) . . ? C15 Rh2 C1 94.5(8) . . ? C20 Rh2 C1 115.6(8) . . ? C18 Rh2 C1 133.4(9) . . ? C15 Rh2 C2 103.2(8) . . ? C20 Rh2 C2 144.7(8) . . ? C18 Rh2 C2 98.2(8) . . ? C1 Rh2 C2 35.5(7) . . ? C15 Rh2 Rh1 115.1(7) . . ? C20 Rh2 Rh1 53.3(5) . . ? C18 Rh2 Rh1 50.5(7) . . ? C1 Rh2 Rh1 148.8(5) . . ? C2 Rh2 Rh1 134.8(5) . . ? C15 Rh2 Rh3 154.4(6) . . ? C20 Rh2 Rh3 96.7(5) . . ? C18 Rh2 Rh3 50.8(5) . . ? C1 Rh2 Rh3 98.1(5) . . ? C2 Rh2 Rh3 75.7(5) . . ? Rh1 Rh2 Rh3 59.41(9) . . ? C15 Rh2 Rh4 142.4(6) . . ? C20 Rh2 Rh4 48.1(6) . . ? C18 Rh2 Rh4 99.1(6) . . ? C1 Rh2 Rh4 89.2(5) . . ? C2 Rh2 Rh4 101.3(5) . . ? Rh1 Rh2 Rh4 61.48(10) . . ? Rh3 Rh2 Rh4 60.34(10) . . ? C16 Rh3 C19 99.8(8) . . ? C16 Rh3 C18 97.6(8) . . ? C19 Rh3 C18 102.8(9) . . ? C16 Rh3 C4 97.4(9) . . ? C19 Rh3 C4 122.5(9) . . ? C18 Rh3 C4 128.5(9) . . ? C16 Rh3 C3 107.9(9) . . ? C19 Rh3 C3 145.3(8) . . ? C18 Rh3 C3 93.8(8) . . ? C4 Rh3 C3 34.8(7) . . ? C16 Rh3 C5 110.8(9) . . ? C19 Rh3 C5 88.7(9) . . ? C18 Rh3 C5 147.1(7) . . ? C4 Rh3 C5 34.2(8) . . ? C3 Rh3 C5 62.5(7) . . ? C16 Rh3 Rh1 109.0(7) . . ? C19 Rh3 Rh1 52.6(6) . . ? C18 Rh3 Rh1 50.6(7) . . ? C4 Rh3 Rh1 153.6(5) . . ? C3 Rh3 Rh1 131.1(5) . . ? C5 Rh3 Rh1 128.1(7) . . ? C16 Rh3 Rh2 146.4(6) . . ? C19 Rh3 Rh2 96.3(5) . . ? C18 Rh3 Rh2 49.9(5) . . ? C4 Rh3 Rh2 98.5(5) . . ? C3 Rh3 Rh2 71.6(5) . . ? C5 Rh3 Rh2 98.8(5) . . ? Rh1 Rh3 Rh2 59.91(9) . . ? C16 Rh3 Rh4 146.4(6) . . ? C19 Rh3 Rh4 47.7(5) . . ? C18 Rh3 Rh4 98.5(6) . . ? C4 Rh3 Rh4 95.4(6) . . ? C3 Rh3 Rh4 100.3(5) . . ? C5 Rh3 Rh4 66.7(6) . . ? Rh1 Rh3 Rh4 61.72(10) . . ? Rh2 Rh3 Rh4 60.53(10) . . ? C17 Rh4 C19 101.2(9) . . ? C17 Rh4 C20 97.6(9) . . ? C19 Rh4 C20 101.8(8) . . ? C17 Rh4 C7 98.9(9) . . ? C19 Rh4 C7 138.9(9) . . ? C20 Rh4 C7 110.7(8) . . ? C17 Rh4 C6 102.0(9) . . ? C19 Rh4 C6 104.5(9) . . ? C20 Rh4 C6 143.3(8) . . ? C7 Rh4 C6 35.8(7) . . ? C17 Rh4 Rh3 150.5(6) . . ? C19 Rh4 Rh3 50.3(7) . . ? C20 Rh4 Rh3 96.5(6) . . ? C7 Rh4 Rh3 100.3(6) . . ? C6 Rh4 Rh3 81.3(6) . . ? C17 Rh4 Rh2 144.8(6) . . ? C19 Rh4 Rh2 97.2(6) . . ? C20 Rh4 Rh2 49.0(6) . . ? C7 Rh4 Rh2 86.2(5) . . ? C6 Rh4 Rh2 102.1(5) . . ? Rh3 Rh4 Rh2 59.13(10) . . ? C17 Rh4 Rh1 113.7(7) . . ? C19 Rh4 Rh1 51.1(6) . . ? C20 Rh4 Rh1 51.8(6) . . ? C7 Rh4 Rh1 143.9(5) . . ? C6 Rh4 Rh1 139.3(6) . . ? Rh3 Rh4 Rh1 57.94(9) . . ? Rh2 Rh4 Rh1 58.21(9) . . ? C40 Rh5 C30 134.0(8) . . ? C40 Rh5 C31 135.6(9) . . ? C30 Rh5 C31 38.9(8) . . ? C40 Rh5 C39 101.7(8) . . ? C30 Rh5 C39 121.7(9) . . ? C31 Rh5 C39 91.9(8) . . ? C40 Rh5 C32 99.4(8) . . ? C30 Rh5 C32 66.7(8) . . ? C31 Rh5 C32 37.3(8) . . ? C39 Rh5 C32 92.2(8) . . ? C40 Rh5 C38 100.4(8) . . ? C30 Rh5 C38 92.0(9) . . ? C31 Rh5 C38 121.0(9) . . ? C39 Rh5 C38 93.8(7) . . ? C32 Rh5 C38 157.7(9) . . ? C40 Rh5 C29 96.5(8) . . ? C30 Rh5 C29 38.0(8) . . ? C31 Rh5 C29 66.7(8) . . ? C39 Rh5 C29 158.3(9) . . ? C32 Rh5 C29 73.0(8) . . ? C38 Rh5 C29 94.6(8) . . ? C40 Rh5 Rh6 52.2(6) . . ? C30 Rh5 Rh6 129.2(6) . . ? C31 Rh5 Rh6 167.7(6) . . ? C39 Rh5 Rh6 95.5(6) . . ? C32 Rh5 Rh6 151.6(6) . . ? C38 Rh5 Rh6 48.7(6) . . ? C29 Rh5 Rh6 105.1(6) . . ? C40 Rh5 Rh8 52.2(5) . . ? C30 Rh5 Rh8 169.1(6) . . ? C31 Rh5 Rh8 130.3(6) . . ? C39 Rh5 Rh8 49.9(6) . . ? C32 Rh5 Rh8 104.8(6) . . ? C38 Rh5 Rh8 95.4(7) . . ? C29 Rh5 Rh8 148.4(6) . . ? Rh6 Rh5 Rh8 61.55(10) . . ? C40 Rh5 Rh7 99.0(6) . . ? C30 Rh5 Rh7 121.1(6) . . ? C31 Rh5 Rh7 120.2(6) . . ? C39 Rh5 Rh7 47.0(5) . . ? C32 Rh5 Rh7 137.9(5) . . ? C38 Rh5 Rh7 47.7(6) . . ? C29 Rh5 Rh7 141.2(6) . . ? Rh6 Rh5 Rh7 59.89(10) . . ? Rh8 Rh5 Rh7 60.09(10) . . ? C35 Rh6 C38 102.4(8) . . ? C35 Rh6 C40 95.4(8) . . ? C38 Rh6 C40 103.0(9) . . ? C35 Rh6 C21 97.8(9) . . ? C38 Rh6 C21 136.4(9) . . ? C40 Rh6 C21 113.0(8) . . ? C35 Rh6 C22 103.3(9) . . ? C38 Rh6 C22 100.0(9) . . ? C40 Rh6 C22 146.3(8) . . ? C21 Rh6 C22 37.3(8) . . ? C35 Rh6 Rh5 111.0(7) . . ? C38 Rh6 Rh5 53.7(6) . . ? C40 Rh6 Rh5 49.9(7) . . ? C21 Rh6 Rh5 146.8(5) . . ? C22 Rh6 Rh5 140.0(6) . . ? C35 Rh6 Rh7 150.5(6) . . ? C38 Rh6 Rh7 49.3(6) . . ? C40 Rh6 Rh7 99.1(6) . . ? C21 Rh6 Rh7 99.8(6) . . ? C22 Rh6 Rh7 77.8(6) . . ? Rh5 Rh6 Rh7 62.20(10) . . ? C35 Rh6 Rh8 144.3(6) . . ? C38 Rh6 Rh8 97.3(5) . . ? C40 Rh6 Rh8 50.8(5) . . ? C21 Rh6 Rh8 87.7(5) . . ? C22 Rh6 Rh8 102.2(5) . . ? Rh5 Rh6 Rh8 59.31(9) . . ? Rh7 Rh6 Rh8 60.16(10) . . ? C36 Rh7 C39 98.3(9) . . ? C36 Rh7 C38 101.6(9) . . ? C39 Rh7 C38 100.6(8) . . ? C36 Rh7 C24 95.9(10) . . ? C39 Rh7 C24 126.7(8) . . ? C38 Rh7 C24 126.2(8) . . ? C36 Rh7 C23 107.8(9) . . ? C39 Rh7 C23 148.4(8) . . ? C38 Rh7 C23 91.5(8) . . ? C24 Rh7 C23 34.7(7) . . ? C36 Rh7 C25 107.9(9) . . ? C39 Rh7 C25 92.5(8) . . ? C38 Rh7 C25 145.5(8) . . ? C24 Rh7 C25 34.5(7) . . ? C23 Rh7 C25 63.0(7) . . ? C36 Rh7 Rh6 148.7(7) . . ? C39 Rh7 Rh6 96.4(6) . . ? C38 Rh7 Rh6 48.3(6) . . ? C24 Rh7 Rh6 97.2(6) . . ? C23 Rh7 Rh6 70.3(4) . . ? C25 Rh7 Rh6 98.9(5) . . ? C36 Rh7 Rh8 145.6(6) . . ? C39 Rh7 Rh8 49.3(6) . . ? C38 Rh7 Rh8 96.5(6) . . ? C24 Rh7 Rh8 96.6(6) . . ? C23 Rh7 Rh8 100.7(5) . . ? C25 Rh7 Rh8 68.4(5) . . ? Rh6 Rh7 Rh8 60.07(10) . . ? C36 Rh7 Rh5 113.9(8) . . ? C39 Rh7 Rh5 50.3(6) . . ? C38 Rh7 Rh5 51.3(5) . . ? C24 Rh7 Rh5 150.2(6) . . ? C23 Rh7 Rh5 128.0(4) . . ? C25 Rh7 Rh5 126.2(5) . . ? Rh6 Rh7 Rh5 57.91(10) . . ? Rh8 Rh7 Rh5 57.90(9) . . ? C37 Rh8 C39 99.6(9) . . ? C37 Rh8 C40 100.3(8) . . ? C39 Rh8 C40 101.6(8) . . ? C37 Rh8 C27 98.4(9) . . ? C39 Rh8 C27 136.8(8) . . ? C40 Rh8 C27 113.3(9) . . ? C37 Rh8 C26 100.2(8) . . ? C39 Rh8 C26 102.8(9) . . ? C40 Rh8 C26 144.8(9) . . ? C27 Rh8 C26 35.1(8) . . ? C37 Rh8 Rh5 111.6(7) . . ? C39 Rh8 Rh5 52.2(5) . . ? C40 Rh8 Rh5 49.9(6) . . ? C27 Rh8 Rh5 147.2(6) . . ? C26 Rh8 Rh5 141.6(6) . . ? C37 Rh8 Rh6 149.8(6) . . ? C39 Rh8 Rh6 95.2(5) . . ? C40 Rh8 Rh6 50.7(5) . . ? C27 Rh8 Rh6 88.2(6) . . ? C26 Rh8 Rh6 101.9(5) . . ? Rh5 Rh8 Rh6 59.14(9) . . ? C37 Rh8 Rh7 145.4(7) . . ? C39 Rh8 Rh7 48.1(5) . . ? C40 Rh8 Rh7 98.7(5) . . ? C27 Rh8 Rh7 100.2(5) . . ? C26 Rh8 Rh7 79.6(6) . . ? Rh5 Rh8 Rh7 62.00(10) . . ? Rh6 Rh8 Rh7 59.77(10) . . ? C2 C1 C8 137.9(18) . . ? C2 C1 Rh2 77.2(13) . . ? C8 C1 Rh2 94.5(15) . . ? C1 C2 C3 133(2) . . ? C1 C2 Rh2 67.3(13) . . ? C3 C2 Rh2 107.0(14) . . ? C2 C3 C4 137(2) . . ? C2 C3 Rh3 105.7(15) . . ? C4 C3 Rh3 61.7(12) . . ? C3 C4 C5 131.7(19) . . ? C3 C4 Rh3 83.5(14) . . ? C5 C4 Rh3 87.2(14) . . ? C4 C5 C6 137.7(18) . . ? C4 C5 Rh3 58.6(12) . . ? C6 C5 Rh3 109.7(15) . . ? C7 C6 C5 132.3(19) . . ? C7 C6 Rh4 70.2(14) . . ? C5 C6 Rh4 100.8(14) . . ? C6 C7 C8 136(2) . . ? C6 C7 Rh4 73.9(13) . . ? C8 C7 Rh4 97.9(13) . . ? C1 C8 C7 133.5(19) . . ? C10 C9 C14 121.6(19) . . ? C10 C9 Rh1 67.5(13) . . ? C14 C9 Rh1 108.9(14) . . ? C11 C10 C9 114.1(19) . . ? C11 C10 Rh1 72.7(14) . . ? C9 C10 Rh1 73.8(14) . . ? C10 C11 C12 116.7(17) . . ? C10 C11 Rh1 69.3(12) . . ? C12 C11 Rh1 73.9(12) . . ? C11 C12 C13 122.8(18) . . ? C11 C12 Rh1 67.5(11) . . ? C13 C12 Rh1 107.4(11) . . ? C12 C13 C14 111.9(15) . . ? C13 C14 C9 110.7(15) . . ? O1 C15 Rh2 175.0(17) . . ? O2 C16 Rh3 170(2) . . ? O3 C17 Rh4 177.7(18) . . ? O4 C18 Rh2 132.3(15) . . ? O4 C18 Rh1 134.3(18) . . ? Rh2 C18 Rh1 79.2(8) . . ? O4 C18 Rh3 131.9(16) . . ? Rh2 C18 Rh3 79.4(7) . . ? Rh1 C18 Rh3 78.0(7) . . ? O5 C19 Rh4 135.0(16) . . ? O5 C19 Rh3 127.1(17) . . ? Rh4 C19 Rh3 81.9(8) . . ? O5 C19 Rh1 133.0(18) . . ? Rh4 C19 Rh1 82.0(7) . . ? Rh3 C19 Rh1 76.6(7) . . ? O6 C20 Rh4 135.5(15) . . ? O6 C20 Rh2 131.5(14) . . ? Rh4 C20 Rh2 82.9(9) . . ? O6 C20 Rh1 127.5(17) . . ? Rh4 C20 Rh1 81.1(7) . . ? Rh2 C20 Rh1 77.3(7) . . ? C28 C21 C22 138(2) . . ? C28 C21 Rh6 96.8(14) . . ? C22 C21 Rh6 76.3(13) . . ? C21 C22 C23 132.5(18) . . ? C21 C22 Rh6 66.4(11) . . ? C23 C22 Rh6 102.8(14) . . ? C24 C23 C22 135.6(19) . . ? C24 C23 Rh7 64.8(11) . . ? C22 C23 Rh7 108.5(12) . . ? C23 C24 C25 131.7(19) . . ? C23 C24 Rh7 80.4(12) . . ? C25 C24 Rh7 85.1(12) . . ? C26 C25 C24 137(2) . . ? C26 C25 Rh7 106.3(13) . . ? C24 C25 Rh7 60.5(11) . . ? C27 C26 C25 134.5(19) . . ? C27 C26 Rh8 68.5(14) . . ? C25 C26 Rh8 104.9(14) . . ? C26 C27 C28 136.0(19) . . ? C26 C27 Rh8 76.4(16) . . ? C28 C27 Rh8 95.5(14) . . ? C21 C28 C27 132.8(19) . . ? C30 C29 C34 121(2) . . ? C30 C29 Rh5 67.2(12) . . ? C34 C29 Rh5 107.0(14) . . ? C29 C30 C31 116(2) . . ? C29 C30 Rh5 74.8(14) . . ? C31 C30 Rh5 71.7(13) . . ? C32 C31 C30 115(2) . . ? C32 C31 Rh5 73.2(14) . . ? C30 C31 Rh5 69.4(13) . . ? C31 C32 C33 121.7(19) . . ? C31 C32 Rh5 69.5(12) . . ? C33 C32 Rh5 108.1(14) . . ? C32 C33 C34 110.7(17) . . ? C29 C34 C33 113.3(17) . . ? O7 C35 Rh6 176(2) . . ? O8 C36 Rh7 177(2) . . ? O9 C37 Rh8 176(2) . . ? O10 C38 Rh6 133.1(16) . . ? O10 C38 Rh7 132.2(16) . . ? Rh6 C38 Rh7 82.3(9) . . ? O10 C38 Rh5 130.1(19) . . ? Rh6 C38 Rh5 77.6(7) . . ? Rh7 C38 Rh5 81.0(6) . . ? O11 C39 Rh7 131.9(15) . . ? O11 C39 Rh8 128.8(15) . . ? Rh7 C39 Rh8 82.6(8) . . ? O11 C39 Rh5 133.0(17) . . ? Rh7 C39 Rh5 82.8(7) . . ? Rh8 C39 Rh5 77.9(7) . . ? O12 C40 Rh5 136.8(19) . . ? O12 C40 Rh6 133.1(17) . . ? Rh5 C40 Rh6 77.8(7) . . ? O12 C40 Rh8 130.0(15) . . ? Rh5 C40 Rh8 77.9(7) . . ? Rh6 C40 Rh8 78.5(7) . . ? _diffrn_measured_fraction_theta_max 0.853 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.853 _refine_diff_density_max 1.251 _refine_diff_density_min -2.004 _refine_diff_density_rms 0.259 #================================================ data_rihm10 _database_code_CSD 166163 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C22 H20 O6 Rh4, C7 H8' _chemical_formula_sum 'C29 H28 O6 Rh4' _chemical_formula_weight 884.15 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Rh' 'Rh' -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2841(4) _cell_length_b 10.4702(5) _cell_length_c 17.0483(8) _cell_angle_alpha 80.4310(10) _cell_angle_beta 80.4320(10) _cell_angle_gamma 70.2940(10) _cell_volume 1363.04(11) _cell_formula_units_Z 2 _cell_measurement_temperature 190(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.154 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 2.422 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6058 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 190(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method omega-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24178 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 32.06 _reflns_number_total 9077 _reflns_number_gt 7074 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+1.3121P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9077 _refine_ls_number_parameters 464 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0306 _refine_ls_wR_factor_ref 0.0687 _refine_ls_wR_factor_gt 0.0612 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Rh1 Rh 0.68201(3) 0.19356(2) 0.314347(13) 0.01505(5) Uani 1 1 d . . . Rh2 Rh 0.59552(3) 0.47496(2) 0.337234(14) 0.01722(5) Uani 1 1 d . . . Rh3 Rh 0.55530(3) 0.39191(2) 0.200720(14) 0.01797(5) Uani 1 1 d . . . Rh4 Rh 0.34123(3) 0.36026(2) 0.338465(14) 0.01706(5) Uani 1 1 d . . . O1 O 0.8239(3) 0.5181(3) 0.44580(15) 0.0317(5) Uani 1 1 d . . . O2 O 0.7193(4) 0.2878(3) 0.04207(17) 0.0559(9) Uani 1 1 d . . . O3 O 0.1076(3) 0.2218(3) 0.45029(17) 0.0398(6) Uani 1 1 d . . . O4 O 0.9162(3) 0.3731(2) 0.22607(14) 0.0259(5) Uani 1 1 d . . . O5 O 0.5277(3) 0.2932(2) 0.48319(13) 0.0229(5) Uani 1 1 d . . . O6 O 0.4121(3) 0.1412(2) 0.23305(14) 0.0276(5) Uani 1 1 d . . . C1 C 0.3123(4) 0.6430(3) 0.3639(2) 0.0272(7) Uani 1 1 d . . . C2 C 0.4354(4) 0.6898(3) 0.3100(2) 0.0291(7) Uani 1 1 d . . . C3 C 0.5052(4) 0.6711(3) 0.2298(2) 0.0310(8) Uani 1 1 d . . . C4 C 0.4669(4) 0.6194(3) 0.1661(2) 0.0271(7) Uani 1 1 d . . . C5 C 0.3373(4) 0.5628(3) 0.1574(2) 0.0253(7) Uani 1 1 d . . . C6 C 0.2071(4) 0.5262(3) 0.2108(2) 0.0245(7) Uani 1 1 d . . . C7 C 0.1361(4) 0.5416(3) 0.2908(2) 0.0229(6) Uani 1 1 d . . . C8 C 0.1854(4) 0.5835(3) 0.3562(2) 0.0227(6) Uani 1 1 d . . . C9 C 0.8283(4) 0.0633(3) 0.41274(18) 0.0220(6) Uani 1 1 d . . . C10 C 0.6815(4) 0.0268(3) 0.4109(2) 0.0235(6) Uani 1 1 d . . . C11 C 0.6784(6) -0.0953(4) 0.3755(2) 0.0331(8) Uani 1 1 d . . . C12 C 0.7864(5) -0.1138(4) 0.2950(2) 0.0303(7) Uani 1 1 d . . . C13 C 0.7946(4) 0.0189(3) 0.2457(2) 0.0233(6) Uani 1 1 d . . . C14 C 0.9215(4) 0.0794(3) 0.2462(2) 0.0237(6) Uani 1 1 d . . . C15 C 1.0654(4) 0.0257(4) 0.2979(2) 0.0300(7) Uani 1 1 d . . . C16 C 1.0097(4) -0.0208(4) 0.3833(2) 0.0270(7) Uani 1 1 d . . . C17 C 0.7364(4) 0.5080(3) 0.40446(19) 0.0213(6) Uani 1 1 d . . . C18 C 0.6564(5) 0.3296(4) 0.1006(2) 0.0292(7) Uani 1 1 d . . . C19 C 0.1920(4) 0.2747(3) 0.4074(2) 0.0236(6) Uani 1 1 d . . . C20 C 0.7780(4) 0.3695(3) 0.25373(19) 0.0217(6) Uani 1 1 d . . . C21 C 0.5308(4) 0.3232(3) 0.41284(18) 0.0196(6) Uani 1 1 d . . . C22 C 0.4585(4) 0.2140(3) 0.26258(19) 0.0237(6) Uani 1 1 d . . . C23 C -0.2359(5) 0.9061(4) -0.0325(2) 0.0377(9) Uani 1 1 d . . . C24 C -0.2495(6) 0.7875(5) -0.0525(3) 0.0444(10) Uani 1 1 d . . . C25 C -0.1947(6) 0.6647(5) -0.0039(3) 0.0446(10) Uani 1 1 d . . . C26 C -0.1253(5) 0.6587(5) 0.0646(3) 0.0410(9) Uani 1 1 d . . . C27 C -0.1083(5) 0.7739(5) 0.0847(2) 0.0441(10) Uani 1 1 d . . . C28 C -0.1638(5) 0.8975(5) 0.0369(2) 0.0411(9) Uani 1 1 d . . . C29 C -0.3008(9) 1.0411(5) -0.0831(3) 0.0581(15) Uani 1 1 d . . . H1 H 0.300(4) 0.667(3) 0.415(2) 0.018(9) Uiso 1 1 d . . . H2 H 0.475(4) 0.747(4) 0.330(2) 0.024(9) Uiso 1 1 d . . . H3 H 0.597(4) 0.707(4) 0.217(2) 0.022(9) Uiso 1 1 d . . . H4 H 0.523(5) 0.639(4) 0.119(2) 0.035(11) Uiso 1 1 d . . . H5 H 0.329(4) 0.558(3) 0.109(2) 0.011(8) Uiso 1 1 d . . . H6 H 0.142(5) 0.485(4) 0.187(2) 0.028(10) Uiso 1 1 d . . . H7 H 0.039(4) 0.518(3) 0.302(2) 0.017(8) Uiso 1 1 d . . . H8 H 0.112(5) 0.582(4) 0.400(2) 0.029(10) Uiso 1 1 d . . . H9 H 0.815(4) 0.122(3) 0.451(2) 0.017(8) Uiso 1 1 d . . . H10 H 0.584(4) 0.058(3) 0.448(2) 0.016(8) Uiso 1 1 d . . . H11A H 0.558(6) -0.086(4) 0.369(3) 0.048(13) Uiso 1 1 d . . . H11B H 0.725(6) -0.171(5) 0.412(3) 0.055(14) Uiso 1 1 d . . . H12A H 0.752(5) -0.157(4) 0.267(2) 0.032(11) Uiso 1 1 d . . . H12B H 0.912(5) -0.172(4) 0.297(2) 0.039(11) Uiso 1 1 d . . . H13 H 0.738(4) 0.043(4) 0.203(2) 0.024(9) Uiso 1 1 d . . . H14 H 0.942(5) 0.123(4) 0.202(2) 0.025(10) Uiso 1 1 d . . . H15A H 1.113(5) 0.097(4) 0.297(2) 0.032(10) Uiso 1 1 d . . . H15B H 1.163(6) -0.048(4) 0.271(3) 0.047(12) Uiso 1 1 d . . . H16A H 1.089(5) -0.013(4) 0.418(2) 0.035(11) Uiso 1 1 d . . . H16B H 1.013(4) -0.114(4) 0.388(2) 0.022(9) Uiso 1 1 d . . . H24 H -0.284(6) 0.784(4) -0.099(3) 0.046(13) Uiso 1 1 d . . . H25 H -0.207(7) 0.588(5) -0.019(3) 0.074(17) Uiso 1 1 d . . . H26 H -0.092(5) 0.575(4) 0.098(2) 0.040(12) Uiso 1 1 d . . . H27 H -0.065(5) 0.779(4) 0.132(3) 0.042(12) Uiso 1 1 d . . . H28 H -0.148(5) 0.968(4) 0.050(2) 0.030(11) Uiso 1 1 d . . . H29A H -0.207(9) 1.075(7) -0.102(4) 0.11(3) Uiso 1 1 d . . . H29B H -0.352(6) 1.026(5) -0.124(3) 0.058(15) Uiso 1 1 d . . . H29C H -0.378(8) 1.096(6) -0.056(4) 0.09(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rh1 0.01670(10) 0.01474(10) 0.01397(10) -0.00095(8) -0.00302(7) -0.00513(8) Rh2 0.01714(10) 0.01602(11) 0.01988(11) -0.00271(9) -0.00399(8) -0.00596(8) Rh3 0.02036(10) 0.01932(11) 0.01487(11) 0.00172(8) -0.00452(8) -0.00777(9) Rh4 0.01502(10) 0.01775(11) 0.01874(11) -0.00079(9) -0.00288(8) -0.00587(8) O1 0.0256(11) 0.0454(15) 0.0297(13) -0.0129(11) -0.0055(10) -0.0133(11) O2 0.075(2) 0.063(2) 0.0260(15) -0.0161(14) 0.0080(14) -0.0190(17) O3 0.0411(14) 0.0420(16) 0.0381(15) 0.0047(12) 0.0035(12) -0.0236(13) O4 0.0230(10) 0.0276(12) 0.0297(12) -0.0040(10) 0.0000(9) -0.0123(9) O5 0.0253(10) 0.0248(11) 0.0181(11) -0.0065(9) -0.0010(8) -0.0059(9) O6 0.0300(12) 0.0323(13) 0.0279(12) -0.0089(10) -0.0062(9) -0.0155(10) C1 0.0291(16) 0.0170(15) 0.0331(19) -0.0048(13) -0.0108(14) -0.0001(12) C2 0.0265(15) 0.0151(15) 0.049(2) -0.0044(14) -0.0140(15) -0.0057(12) C3 0.0266(16) 0.0187(15) 0.048(2) 0.0078(15) -0.0084(15) -0.0115(13) C4 0.0252(15) 0.0205(15) 0.0314(18) 0.0094(13) -0.0052(13) -0.0067(12) C5 0.0260(15) 0.0288(17) 0.0189(16) 0.0045(13) -0.0098(12) -0.0060(13) C6 0.0215(14) 0.0259(16) 0.0240(16) 0.0009(13) -0.0100(12) -0.0033(12) C7 0.0168(13) 0.0217(15) 0.0297(17) 0.0024(13) -0.0067(12) -0.0060(11) C8 0.0191(13) 0.0204(15) 0.0265(16) -0.0045(13) -0.0037(12) -0.0023(11) C9 0.0281(15) 0.0186(14) 0.0162(14) -0.0018(12) -0.0061(11) -0.0020(12) C10 0.0293(15) 0.0181(14) 0.0226(16) 0.0020(12) -0.0035(12) -0.0087(12) C11 0.050(2) 0.0214(17) 0.0312(19) 0.0005(14) -0.0033(16) -0.0178(16) C12 0.0389(19) 0.0212(16) 0.0331(19) -0.0083(14) -0.0053(15) -0.0100(14) C13 0.0268(15) 0.0218(15) 0.0207(15) -0.0081(12) -0.0027(12) -0.0043(12) C14 0.0240(14) 0.0225(16) 0.0193(15) -0.0034(13) 0.0009(12) -0.0018(12) C15 0.0210(14) 0.0307(18) 0.0309(18) -0.0007(15) -0.0015(13) -0.0010(13) C16 0.0245(15) 0.0224(16) 0.0294(18) -0.0014(14) -0.0084(13) 0.0002(12) C17 0.0204(13) 0.0210(15) 0.0233(15) -0.0038(12) 0.0004(11) -0.0084(11) C18 0.0373(18) 0.0317(18) 0.0197(16) 0.0023(14) -0.0030(13) -0.0153(15) C19 0.0223(14) 0.0207(15) 0.0275(16) -0.0012(13) -0.0048(12) -0.0063(12) C20 0.0224(14) 0.0231(15) 0.0210(15) -0.0033(12) -0.0049(11) -0.0078(12) C21 0.0210(13) 0.0163(13) 0.0206(14) -0.0036(11) -0.0034(11) -0.0037(11) C22 0.0220(14) 0.0255(16) 0.0249(16) -0.0043(13) -0.0056(12) -0.0070(12) C23 0.040(2) 0.036(2) 0.0271(19) -0.0012(16) 0.0006(15) -0.0024(16) C24 0.050(2) 0.049(3) 0.034(2) -0.0014(19) -0.0156(18) -0.012(2) C25 0.054(3) 0.038(2) 0.045(2) -0.0005(19) -0.0065(19) -0.019(2) C26 0.040(2) 0.041(2) 0.035(2) 0.0049(18) -0.0015(16) -0.0090(18) C27 0.038(2) 0.060(3) 0.0261(19) -0.0028(19) -0.0069(16) -0.0038(19) C28 0.043(2) 0.044(2) 0.034(2) -0.0123(19) -0.0006(17) -0.0090(18) C29 0.079(4) 0.037(3) 0.039(3) 0.006(2) -0.006(3) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 C22 2.113(3) . ? Rh1 C13 2.187(3) . ? Rh1 C10 2.191(3) . ? Rh1 C14 2.193(3) . ? Rh1 C9 2.223(3) . ? Rh1 C21 2.268(3) . ? Rh1 C20 2.275(3) . ? Rh1 Rh3 2.6524(3) . ? Rh1 Rh4 2.7775(3) . ? Rh1 Rh2 2.8657(3) . ? Rh2 C17 1.909(3) . ? Rh2 C21 2.034(3) . ? Rh2 C20 2.052(3) . ? Rh2 C2 2.209(3) . ? Rh2 C1 2.436(3) . ? Rh2 C3 2.510(3) . ? Rh2 Rh3 2.7221(3) . ? Rh2 Rh4 2.7502(3) . ? Rh3 C18 1.888(3) . ? Rh3 C20 2.113(3) . ? Rh3 C5 2.199(3) . ? Rh3 C4 2.249(3) . ? Rh3 C22 2.302(3) . ? Rh3 Rh4 2.7427(3) . ? Rh4 C19 1.905(3) . ? Rh4 C22 2.050(3) . ? Rh4 C21 2.076(3) . ? Rh4 C7 2.218(3) . ? Rh4 C8 2.301(3) . ? O1 C17 1.131(4) . ? O2 C18 1.131(4) . ? O3 C19 1.134(4) . ? O4 C20 1.174(4) . ? O5 C21 1.186(4) . ? O6 C22 1.171(4) . ? C1 C2 1.415(5) . ? C1 C8 1.423(5) . ? C1 H1 0.92(3) . ? C2 C3 1.411(5) . ? C2 H2 0.90(4) . ? C3 C4 1.414(5) . ? C3 H3 0.94(3) . ? C4 C5 1.427(5) . ? C4 H4 0.89(4) . ? C5 C6 1.406(5) . ? C5 H5 0.84(3) . ? C6 C7 1.405(5) . ? C6 H6 0.97(4) . ? C7 C8 1.428(5) . ? C7 H7 0.90(3) . ? C8 H8 0.89(4) . ? C9 C10 1.398(5) . ? C9 C16 1.513(4) . ? C9 H9 0.94(3) . ? C10 C11 1.512(5) . ? C10 H10 0.95(3) . ? C11 C12 1.510(5) . ? C11 H11A 0.99(4) . ? C11 H11B 0.94(5) . ? C12 C13 1.516(5) . ? C12 H12A 0.85(4) . ? C12 H12B 1.01(4) . ? C13 C14 1.401(5) . ? C13 H13 0.89(4) . ? C14 C15 1.498(5) . ? C14 H14 0.84(4) . ? C15 C16 1.504(5) . ? C15 H15A 0.95(4) . ? C15 H15B 1.02(4) . ? C16 H16A 0.98(4) . ? C16 H16B 0.96(4) . ? C23 C24 1.385(6) . ? C23 C28 1.389(6) . ? C23 C29 1.505(6) . ? C24 C25 1.387(6) . ? C24 H24 0.90(4) . ? C25 C26 1.368(6) . ? C25 H25 0.92(5) . ? C26 C27 1.365(6) . ? C26 H26 0.94(4) . ? C27 C28 1.386(6) . ? C27 H27 0.95(4) . ? C28 H28 0.86(4) . ? C29 H29A 0.95(7) . ? C29 H29B 0.94(5) . ? C29 H29C 0.83(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C22 Rh1 C13 82.87(12) . . ? C22 Rh1 C10 101.45(13) . . ? C13 Rh1 C10 80.24(12) . . ? C22 Rh1 C14 113.05(12) . . ? C13 Rh1 C14 37.30(12) . . ? C10 Rh1 C14 95.32(12) . . ? C22 Rh1 C9 138.35(13) . . ? C13 Rh1 C9 86.86(12) . . ? C10 Rh1 C9 36.92(12) . . ? C14 Rh1 C9 78.94(12) . . ? C22 Rh1 C21 93.39(11) . . ? C13 Rh1 C21 160.91(12) . . ? C10 Rh1 C21 82.20(12) . . ? C14 Rh1 C21 153.33(12) . . ? C9 Rh1 C21 83.57(11) . . ? C22 Rh1 C20 106.49(12) . . ? C13 Rh1 C20 109.84(12) . . ? C10 Rh1 C20 151.19(12) . . ? C14 Rh1 C20 80.26(12) . . ? C9 Rh1 C20 114.96(12) . . ? C21 Rh1 C20 89.19(11) . . ? C22 Rh1 Rh3 56.41(9) . . ? C13 Rh1 Rh3 101.15(9) . . ? C10 Rh1 Rh3 156.96(9) . . ? C14 Rh1 Rh3 99.45(9) . . ? C9 Rh1 Rh3 164.66(9) . . ? C21 Rh1 Rh3 92.13(8) . . ? C20 Rh1 Rh3 50.08(7) . . ? C22 Rh1 Rh4 47.18(9) . . ? C13 Rh1 Rh4 129.56(9) . . ? C10 Rh1 Rh4 100.54(9) . . ? C14 Rh1 Rh4 156.77(9) . . ? C9 Rh1 Rh4 123.53(8) . . ? C21 Rh1 Rh4 47.28(7) . . ? C20 Rh1 Rh4 93.40(8) . . ? Rh3 Rh1 Rh4 60.625(8) . . ? C22 Rh1 Rh2 96.76(9) . . ? C13 Rh1 Rh2 154.09(9) . . ? C10 Rh1 Rh2 124.80(9) . . ? C14 Rh1 Rh2 124.01(9) . . ? C9 Rh1 Rh2 109.12(8) . . ? C21 Rh1 Rh2 44.84(8) . . ? C20 Rh1 Rh2 45.28(8) . . ? Rh3 Rh1 Rh2 58.964(9) . . ? Rh4 Rh1 Rh2 58.308(8) . . ? C17 Rh2 C21 96.90(13) . . ? C17 Rh2 C20 101.61(12) . . ? C21 Rh2 C20 102.60(12) . . ? C17 Rh2 C2 96.99(13) . . ? C21 Rh2 C2 128.48(13) . . ? C20 Rh2 C2 122.51(14) . . ? C17 Rh2 C1 104.79(12) . . ? C21 Rh2 C1 93.45(12) . . ? C20 Rh2 C1 147.08(12) . . ? C2 Rh2 C1 35.04(13) . . ? C17 Rh2 C3 111.48(13) . . ? C21 Rh2 C3 146.67(11) . . ? C20 Rh2 C3 88.87(13) . . ? C2 Rh2 C3 34.05(13) . . ? C1 Rh2 C3 63.35(12) . . ? C17 Rh2 Rh3 151.18(9) . . ? C21 Rh2 Rh3 95.59(9) . . ? C20 Rh2 Rh3 50.18(8) . . ? C2 Rh2 Rh3 95.35(10) . . ? C1 Rh2 Rh3 100.25(8) . . ? C3 Rh2 Rh3 67.84(9) . . ? C17 Rh2 Rh4 143.00(9) . . ? C21 Rh2 Rh4 48.66(8) . . ? C20 Rh2 Rh4 99.49(9) . . ? C2 Rh2 Rh4 96.80(9) . . ? C1 Rh2 Rh4 70.03(8) . . ? C3 Rh2 Rh4 98.93(8) . . ? Rh3 Rh2 Rh4 60.157(8) . . ? C17 Rh2 Rh1 114.04(9) . . ? C21 Rh2 Rh1 51.82(8) . . ? C20 Rh2 Rh1 51.95(9) . . ? C2 Rh2 Rh1 148.94(9) . . ? C1 Rh2 Rh1 129.24(8) . . ? C3 Rh2 Rh1 124.14(9) . . ? Rh3 Rh2 Rh1 56.608(8) . . ? Rh4 Rh2 Rh1 59.243(8) . . ? C18 Rh3 C20 100.76(14) . . ? C18 Rh3 C5 97.40(14) . . ? C20 Rh3 C5 136.38(13) . . ? C18 Rh3 C4 101.01(14) . . ? C20 Rh3 C4 99.88(12) . . ? C5 Rh3 C4 37.40(12) . . ? C18 Rh3 C22 100.83(13) . . ? C20 Rh3 C22 105.52(12) . . ? C5 Rh3 C22 109.51(12) . . ? C4 Rh3 C22 142.49(11) . . ? C18 Rh3 Rh1 107.89(11) . . ? C20 Rh3 Rh1 55.64(9) . . ? C5 Rh3 Rh1 149.48(9) . . ? C4 Rh3 Rh1 144.76(10) . . ? C22 Rh3 Rh1 49.88(8) . . ? C18 Rh3 Rh2 147.96(11) . . ? C20 Rh3 Rh2 48.24(8) . . ? C5 Rh3 Rh2 102.03(9) . . ? C4 Rh3 Rh2 80.37(10) . . ? C22 Rh3 Rh2 96.39(8) . . ? Rh1 Rh3 Rh2 64.428(9) . . ? C18 Rh3 Rh4 146.34(11) . . ? C20 Rh3 Rh4 98.18(9) . . ? C5 Rh3 Rh4 87.54(9) . . ? C4 Rh3 Rh4 102.83(9) . . ? C22 Rh3 Rh4 46.95(8) . . ? Rh1 Rh3 Rh4 61.944(9) . . ? Rh2 Rh3 Rh4 60.430(9) . . ? C19 Rh4 C22 99.67(13) . . ? C19 Rh4 C21 99.21(13) . . ? C22 Rh4 C21 101.25(12) . . ? C19 Rh4 C7 96.90(12) . . ? C22 Rh4 C7 115.75(12) . . ? C21 Rh4 C7 136.20(12) . . ? C19 Rh4 C8 98.27(13) . . ? C22 Rh4 C8 149.13(12) . . ? C21 Rh4 C8 100.41(11) . . ? C7 Rh4 C8 36.78(12) . . ? C19 Rh4 Rh3 153.65(10) . . ? C22 Rh4 Rh3 55.15(9) . . ? C21 Rh4 Rh3 93.99(8) . . ? C7 Rh4 Rh3 88.99(9) . . ? C8 Rh4 Rh3 101.66(9) . . ? C19 Rh4 Rh2 143.09(10) . . ? C22 Rh4 Rh2 101.97(9) . . ? C21 Rh4 Rh2 47.36(9) . . ? C7 Rh4 Rh2 100.09(8) . . ? C8 Rh4 Rh2 77.38(8) . . ? Rh3 Rh4 Rh2 59.413(9) . . ? C19 Rh4 Rh1 114.31(9) . . ? C22 Rh4 Rh1 49.13(8) . . ? C21 Rh4 Rh1 53.36(8) . . ? C7 Rh4 Rh1 146.33(9) . . ? C8 Rh4 Rh1 139.80(8) . . ? Rh3 Rh4 Rh1 57.431(8) . . ? Rh2 Rh4 Rh1 62.450(9) . . ? C2 C1 C8 134.9(3) . . ? C2 C1 Rh2 63.68(18) . . ? C8 C1 Rh2 107.9(2) . . ? C2 C1 H1 113(2) . . ? C8 C1 H1 111(2) . . ? Rh2 C1 H1 109(2) . . ? C3 C2 C1 133.6(3) . . ? C3 C2 Rh2 84.8(2) . . ? C1 C2 Rh2 81.3(2) . . ? C3 C2 H2 113(2) . . ? C1 C2 H2 114(2) . . ? Rh2 C2 H2 111(2) . . ? C2 C3 C4 136.6(3) . . ? C2 C3 Rh2 61.19(18) . . ? C4 C3 Rh2 107.3(2) . . ? C2 C3 H3 108(2) . . ? C4 C3 H3 115(2) . . ? Rh2 C3 H3 105(2) . . ? C3 C4 C5 134.1(3) . . ? C3 C4 Rh3 103.6(2) . . ? C5 C4 Rh3 69.40(18) . . ? C3 C4 H4 114(3) . . ? C5 C4 H4 111(3) . . ? Rh3 C4 H4 109(3) . . ? C6 C5 C4 133.8(3) . . ? C6 C5 Rh3 96.5(2) . . ? C4 C5 Rh3 73.20(18) . . ? C6 C5 H5 112(2) . . ? C4 C5 H5 114(2) . . ? Rh3 C5 H5 110(2) . . ? C7 C6 C5 136.6(3) . . ? C7 C6 H6 109(2) . . ? C5 C6 H6 114(2) . . ? C6 C7 C8 134.3(3) . . ? C6 C7 Rh4 93.10(19) . . ? C8 C7 Rh4 74.74(17) . . ? C6 C7 H7 111(2) . . ? C8 C7 H7 115(2) . . ? Rh4 C7 H7 105(2) . . ? C1 C8 C7 134.3(3) . . ? C1 C8 Rh4 104.2(2) . . ? C7 C8 Rh4 68.48(17) . . ? C1 C8 H8 113(2) . . ? C7 C8 H8 112(2) . . ? Rh4 C8 H8 107(2) . . ? C10 C9 C16 123.8(3) . . ? C10 C9 Rh1 70.30(18) . . ? C16 C9 Rh1 113.0(2) . . ? C10 C9 H9 114(2) . . ? C16 C9 H9 118(2) . . ? Rh1 C9 H9 105(2) . . ? C9 C10 C11 125.7(3) . . ? C9 C10 Rh1 72.78(18) . . ? C11 C10 Rh1 108.9(2) . . ? C9 C10 H10 119(2) . . ? C11 C10 H10 112(2) . . ? Rh1 C10 H10 108(2) . . ? C12 C11 C10 113.1(3) . . ? C12 C11 H11A 108(3) . . ? C10 C11 H11A 110(3) . . ? C12 C11 H11B 109(3) . . ? C10 C11 H11B 105(3) . . ? H11A C11 H11B 112(4) . . ? C11 C12 C13 113.9(3) . . ? C11 C12 H12A 112(3) . . ? C13 C12 H12A 108(3) . . ? C11 C12 H12B 115(2) . . ? C13 C12 H12B 104(2) . . ? H12A C12 H12B 102(3) . . ? C14 C13 C12 125.0(3) . . ? C14 C13 Rh1 71.60(18) . . ? C12 C13 Rh1 112.3(2) . . ? C14 C13 H13 117(2) . . ? C12 C13 H13 115(2) . . ? Rh1 C13 H13 104(2) . . ? C13 C14 C15 125.1(3) . . ? C13 C14 Rh1 71.10(18) . . ? C15 C14 Rh1 110.5(2) . . ? C13 C14 H14 112(2) . . ? C15 C14 H14 116(2) . . ? Rh1 C14 H14 112(2) . . ? C14 C15 C16 113.9(3) . . ? C14 C15 H15A 107(2) . . ? C16 C15 H15A 109(2) . . ? C14 C15 H15B 109(2) . . ? C16 C15 H15B 113(2) . . ? H15A C15 H15B 104(3) . . ? C15 C16 C9 112.6(3) . . ? C15 C16 H16A 109(2) . . ? C9 C16 H16A 108(2) . . ? C15 C16 H16B 109(2) . . ? C9 C16 H16B 108(2) . . ? H16A C16 H16B 110(3) . . ? O1 C17 Rh2 175.3(3) . . ? O2 C18 Rh3 177.6(3) . . ? O3 C19 Rh4 177.6(3) . . ? O4 C20 Rh2 132.9(3) . . ? O4 C20 Rh3 132.0(2) . . ? Rh2 C20 Rh3 81.59(11) . . ? O4 C20 Rh1 131.8(2) . . ? Rh2 C20 Rh1 82.77(11) . . ? Rh3 C20 Rh1 74.28(10) . . ? O5 C21 Rh2 132.6(2) . . ? O5 C21 Rh4 130.6(2) . . ? Rh2 C21 Rh4 83.98(11) . . ? O5 C21 Rh1 128.3(2) . . ? Rh2 C21 Rh1 83.35(11) . . ? Rh4 C21 Rh1 79.35(10) . . ? O6 C22 Rh4 134.6(2) . . ? O6 C22 Rh1 134.9(2) . . ? Rh4 C22 Rh1 83.69(12) . . ? O6 C22 Rh3 128.2(3) . . ? Rh4 C22 Rh3 77.90(11) . . ? Rh1 C22 Rh3 73.71(10) . . ? C24 C23 C28 117.9(4) . . ? C24 C23 C29 121.3(4) . . ? C28 C23 C29 120.8(4) . . ? C23 C24 C25 120.8(4) . . ? C23 C24 H24 122(3) . . ? C25 C24 H24 117(3) . . ? C26 C25 C24 120.4(4) . . ? C26 C25 H25 122(3) . . ? C24 C25 H25 118(3) . . ? C27 C26 C25 119.8(4) . . ? C27 C26 H26 121(3) . . ? C25 C26 H26 119(3) . . ? C26 C27 C28 120.4(4) . . ? C26 C27 H27 125(3) . . ? C28 C27 H27 115(3) . . ? C27 C28 C23 120.8(4) . . ? C27 C28 H28 118(3) . . ? C23 C28 H28 121(3) . . ? C23 C29 H29A 109(4) . . ? C23 C29 H29B 107(3) . . ? H29A C29 H29B 113(5) . . ? C23 C29 H29C 110(4) . . ? H29A C29 H29C 111(6) . . ? H29B C29 H29C 107(5) . . ? _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 31.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.974 _refine_diff_density_min -0.703 _refine_diff_density_rms 0.150 #=====END